       
Marrero’s Curriculum Vitae
“when you really
want something to happen, the whole
Universe conspires
so that your wish comes true”
Paulo
Coelho,“The
Alchemist”
PERSONAL DETAILS
Name:
Yovani Marrero Ponce.
Birthplace:
Placetas, Villa Clara.
Date of Birth:
July 17,
1977.
Place of
Residence:
Camajuani, Villa Clara, Cuba.
Home Address:
Independencia Interior s/n, et Santa Teresa and Luz Caballeros.
Nationality:
Cuban
Sex: Male
Marital Status:
Single, one child
Phone Number:
(53)-(42)-482975
Affiliations
and mailing address
Unit of Computer-Aided Molecular “Biosilico”
Discovery and Bioinformatic Research (CAMD-BIR Unit),
Department of Pharmacy, Faculty of Chemistry-Pharmacy. Central
University of Las Villas, Road to Camajuani Km 5 ½, Santa Clara,
Villa Clara, 54830, Cuba.
Guest Researcher at:
Institut Universitari de Ciencia Molecular, Universitat de Valencia.
Edifici d'Instituts de Paterna, P.O. Box 22085.
Poligon la Coma s/n (darrere Canal Nou), E-46980
Paterna, Valencia, Spain
Contact Information
 Fax:
53-42-281130 [or 53-42-281455] (Cuba)
and
34.963543576 (València)
 Telephone:
53-42-281192 [or 53-42-281473] (Cuba) and
34.963544431 (València)
 Cell:
610028990
e-mail:
ymarrero77@yahoo.es,
ymponce@gmail.com,
yovanimp@qf.uclv.edu.cu
 URL:
http://www.uv.es/yoma/
"... It is exactly
the possibility to carry out a dream
that makes the life
is interesting.”
Paulo Coelho,“The
Alchemist”
EDUCATION (ACADEMIC BACKGROUND)
Philosophical Doctor (Ph.D): Chemical Sciences,
Havana University, Havana City, Cuba. 7/05.
Dissertation:
Molecular Quadratic Indices: Applications to Molecular Design in
QSAR/QSPR Studies.
Dissertation
Advisors: Luis A. Montero Cabrera, Dr.
rer. nat.; Francisco Torrens Zaragoza,
Ph.D.; and Miguel A.
Cabrera Pérez, Ph.D.
Master of Science (M.Sc): Biochemistry,
Medical University “Dr. Serafin Ruiz de
Zarate Ruiz”, Santa Clara, Villa Clara, Cuba. 1/02-2/04.
Dissertation: TOpological
MOlecular COMputer Design (TOMOCOMD):
A Promising Approach for Computed-Aided Molecular Design.
Dissertation
Advisors: Miguel A. Cabrera Pérez,
Ph.D.; Luis A. Montero Cabrera, Dr. rer. nat.; and Francisco Torrens
Zaragoza, Ph.D.
Bachelor of Science (B.Sc):
Pharmaceutical Sciences, Central
University of Las Villas, Santa Clara, Villa Clara, Cuba, 7/01.
Golden Award for Academia Results, 7/01.
Thesis:
TOSS-MODE Based
QSPR/QSAR Models for Analgesic and Anti-inflammatory Activity
of Capsaicin Analogues.
Thesis Advisors:
Humberto
Gonzales Díaz, Ph.D.
Post-doctoral Experience
-
Department of Chemical-Physics, Faculty of Chemistry; and
Institut Universitari de Ciencia Molecular. University of
València, Burjassot (València), Spain. 7/05-1/06.
- Departament of
Parasitology, Faculty of Veterinarian Medicinal and Zootecnic.
UNAM, México, D.F. 04510, México. 6/06-8/06.
- Unit of Molecular
Connectivity and Drug Design, Department of Chemical-Physics,
Faculty of Pharmacy. University of València, Burjassot (València),
Spain. 9/06-12/06.
- Institut Universitari
de Ciencia Molecular (ICMoL). University of València,
Burjassot-Paterna (València), Spain. 1/07-6/07.
Indeed, we are still
waiting for the rise of
computational drug
discovery.”
Apweiler, R.
Biosilico.
2003, I, 5-6.
HIGHER EDUCATION TEACHING THEMES AND
SCIENTIFIC RESEARCH
Teaching Experience
Organic and Medicinal Chemistry Professor.
Faculty of Chemistry and Pharmacy. Central University of Las Villas.
Cuba. 9/01-7/03.
Biochemistry and Molecular Pharmacology
Professor.
Faculty
of Chemistry and Pharmacy. Central University of Las Villas. Cuba.
8/04-Present.
Research Experience
Drug Discovery and
Molecular Design, Chem-Bio-Informatic, Chemometric, Molecular
Modelling, Computational and Theoretical Chemistry Specialist.
Unit of Computer-Aided Molecular “Biosilico”
Discovery and Bioinformatic Research (CAMD-BIR Unit), Faculty
of Chemistry-Pharmacy and Drug Design Laboratory,
Chemical Biaoctive
Center. Cuba. 7/01-Present.
ü
Definition and
computational-implementation of novel molecular and
bio-macromolecular descriptors for chem-bio-informatics
investigations.
ü
Perform computational models to predict chem-physics,
pharmacokinetics (ADME), pharmacology, and toxicology
properties/activities through 2D-topological, 3D-chiral, geometric
and topographic molecular and macromolecular descriptors.
ü
2D, 3D database searching &
characterization of molecular similarity.
ü
Database mining for hit and lead
structure search.
ü
Computer-aided “rational” drug (molecular) design and
selection/identification of new lead compounds using computational
(virtual and in silico) screening procedure.
ü
Generation of pharmacophore models
(pharmacophore modelling) for the design of new bio-active
compounds.
ü
Develop of bio-macromolecular
descriptors for the study of protein and nucleic acid
classification, macromolecule-drug interactions, proteins folding
degree, Docking and Scoring.
ü
Integrating wet-lab and in
silico discovery techniques.
LANGUAGES
Spanish: Native
English: Speak, write, read and translate well.
“…It is lots of fun
to blow bubbles but it is wiser to prick
them yourself before
someone else tries to.”
Oswald Avery
PUBLICATIONS
Published Papers
Marrero-Ponce, Y.
Total and Local Quadratic Indices of the Molecular Pseudograph’s
Atom Adjacency Matrix: Applications to the Prediction of Physical
Properties of Organic Compounds.
Molecules. 2003,
8, 687-726.
Marrero-Ponce, Y.;
Cabrera, M., A.; Romero, V.; Ofori, E.; Montero, L. A. Total and
Local Quadratic Indices of the “Molecular Pseudograph’s Atom
Adjacency Matrix”. Application to Prediction of Caco-2 Permeability
of Drugs. Int. J. Mol. Sci.
2003, 4,
512-536.
González-Díaz, H; Marrero-Ponce, Y.;
Hernández, I; Bastida, I; Tenorio, E; Nasco, O; Uriarte, U;
Castañedo, N.; Cabrera, M.A.; Aguila, E.; Marrero, O.; Morales, A.;
Pérez, M. 3D-MEDNEs: An Alternative “In Silico” Technique for
Chemical Research in Toxicology. 1. Prediction of
Chemically Induced Agranulocytosis.
Chem. Res. Toxicol.
2003, 16,
1318-1327.
Marrero-Ponce, Y.;
Cabrera, M. A.; Romero, V.; González, D. H.; Torrens, F. A New
Topological Descriptors Based Model for Predicting Intestinal
Epithelial Transport of Drugs in Caco-2 Cell Culture. J. Pharm.
Pharm. Sci. 2004, 7, 186-199.
Marrero-Ponce, Y.;
González-Díaz, H.;
Romero-Zaldivar,
V.; Torrens, F.; Castro, E. A. 3D-Chiral Quadratic Indices of the
“Molecular Pseudograph’s Atom Adjacency Matrix” and their
Application to Central Chirality Codification: Classification of ACE
Inhibitors and Prediction of
s-Receptor
Antagonist Activities. Bioorg. Med. Chem. 2004,
12,
5331-5342.
*Marrero-Ponce, Y.
Total and Local (Atom and Atom-Type) Molecular Quadratic Indices:
Significance-Interpretation, Comparison to Other Molecular
Descriptors and QSPR/QSAR Applications. Bioorg. Med. Chem.
2004,
12,
6351-6369.
*This
paper has recently been recognised in the "Top-50 most cited
articles" as published in Bioorganic & Medicinal Chemistry 2003-2006
[Citaton Source:
Scopus (www.scopus.com)]
Marrero-Ponce, Y.;
Nodarse, D.;
González-Díaz, H.;
Ramos
de Armas, R.; Romero-Zaldivar, V.; Torrens, F.; Castro, E. Nucleic
Acid Quadratic Indices of the “Macromolecular Graph’s Nucleotides
Adjacency Matrix”. Modeling of Footprints
after the Interaction of Paromomycin with the HIV-1
Y-RNA
Packaging Region. Int. J. Mol. Sci. 2004, 5,
276-293 (see also CPS: physchem/0401004.)
Marrero-Ponce, Y.
Linear Indices of the “Molecular Pseudograph’s Atom Adjacency
Matrix”: Definition, Significance-Interpretation and Application to
QSAR Analysis of Flavone Derivatives as HIV-1 Integrase Inhibitors.
J. Chem. Inf. Comput. Sci. 2004, 44,
2010-2026.
Marrero-Ponce, Y.;
Castillo-Garit, J. A.; Torrens, F.; Romero-Zaldivar, V.; Castro, E.
Atom, Atom-Type and Total Linear Indices of the “Molecular
Pseudograph’s Atom Adjacency Matrix”: Application to QSPR/QSAR
Studies of Organic Compounds. Molecules.
2004,
9,
1100-1123.
Marrero-Ponce, Y.;
Medina, R.; Castro, E. A.; de Armas, R.; González, H.; Romero, V.;
Torrens, F. Protein Quadratic Indices of the “Macromolecular
Pseudograph’s a-Carbon
Atom Adjacency Matrix”. 1. Prediction of
Arc Repressor Alanine-mutant’s Stability. Molecules.
2004,
9,
1124–1147.
Marrero-Ponce, Y.;
Castillo-Garit, J.A.; Olazabal, E.;
Serrano, H. S.; Morales, A.; Castañedo, N.; Ibarra-Velarde,
F.; Huesca-Guillen, A.; Jorge, E.;
del Valle, A.; Torrens, F.; Castro, E. A. TOMOCOMD-CARDD,
a Novel Approach for Computer-Aided
“Rational” Drug Design: I. Theoretical and Experimental Assessment
of a Promising Method for Computational Screening and in silico
Design of New Anthelmintic Compounds. J. Comput. Aided
Mol. Des. 2004,
18, 615-633.
Marrero-Ponce, Y.;
Montero-Torres, A.; Romero-Zaldivar, C.;
Iyarreta-Veitía, I.; Mayón
Peréz, M.; García Sánchez, R. Non-Stochastic and Stochastic Linear
Indices of the “Molecular Pseudograph’s Atom Adjacency Matrix”:
Application to “in silico” Studies for the Rational Discovery
of New Antimalarial Compounds. Bioorg. Med. Chem. 2005,
13, 1293-1304.
Marrero-Ponce, Y.;
Castillo-Garit, J.A.; Olazabal, E.;
Serrano, H. S.; Morales, A.; Castañedo, N.; Ibarra-Velarde,
F.; Huesca-Guillen, A.; Jorge, E.;
Sánchez, A. M.; Torrens, F.; Castro, E. A. Atom, Atom-Type
and Total Molecular Linear Indices as a
Promising Approach for Bioorganic & Medicinal Chemistry: Theoretical
and Experimental Assessment of a Novel Method for Virtual Screening
and Rational Design of New Lead Anthelmintic. Bioorg. Med.
Chem. 2005, 13,
1005-1020.
Marrero-Ponce, Y.;
Huesca-Guillen, A.; Ibarra-Velarde,
F. Quadratic Indices of the “Molecular Pseudograph’s Atom Adjacency
Matrix” and Their Stochastic Forms: A
Novel Approach for Virtual Screening and in silico
Discovery of New Lead Paramphistomicide Drugs-like Compounds. J.
Theor. Chem. (THEOCHEM).
2005, 717, 67-79.
Alvares-Ginarte, Y., M.;
Crespo, R.; Montero-Cabrera, L., A.; Ruiz-Garcia, J., A.;
Marrero-Ponce, Y.; Santana, R.; Pardillo-Fontdevilla, E.;
Alonso-Becerra, E. A Novel in-silico Approach for QSAR Studies of
Anabolic and Androgenic Activities in the 17β-hydroxy-5a-androstane
Steroid Family. QSAR Comb. Sci. 2005, 24,
218-226.
Marrero-Ponce, Y.;
Cabrera, M. A.;
Romero-Zaldivar,
V.; Bermejo, M.; Siverio, D.; Torrens, F. Prediction of Intestinal
Epithelial Transport of Drug in (Caco-2) Cell Culture from Molecular
Structure using ‘in silico’ Approaches During Early Drug
Discovery. Internet Electronic J. Mol. Des. 2005, 4,
124-150.
Marrero-Ponce, Y.;
Medina-Marrero, R.; Castillo-Garit, J.A.; Romero-Zaldivar, V.;
Torrens, F.; Castro, E. A. Protein Linear Indices of the
“Macromolecular Pseudograph’s
a-Carbon
Atom Adjacency Matrix” in Bioinformatics. Part 1. Prediction of
Protein Stability Effects of a Complete Set of Alanine Substitutions
in Arc Repressor. Bioorg. Med. Chem. 2005, 13,
3003-3015.
**Marrero-Ponce,
Y.;
Medina-Marrero, R.;
Torrens, F.; Martinez, Y.;
Romero-Zaldivar, V.; Castro, E. A. Atom, Atom-type, and Total
Non-Stochastic and Stochastic Quadratic Fingerprints: A
promising approach for modeling of antibacterial activity.
Bioorg. Med. Chem. 2005, 13,
2881-2899.
**World’s 7th most
requested article in 3rd quarter of 2005 according to the American
Chemical Society
(http://www.cas.org/spotlight/rlist3q05j/rlist3q05j.html).
Marrero-Ponce, Y.;
Castillo-Garit, J.A.; Nodarse, D. Linear Indices of the
“Macromolecular Graph’s Nucleotides Adjacency Matrix” as a
Promising Approach for Bioinformatics Studies. 1. Prediction
of Paromomycin’s Affinity Constant with HIV-1
Y-RNA
Packaging Region. Bioorg. Med. Chem. 2005, 13,
3397-3404.
Marrero-Ponce, Y.;
Castillo-Garit, J. A. 3D-Chiral Atom, Atom-type, and Total
Non-Stochastic and Stochastic Molecular Linear Indices and their
Application to Central Chirality Codification. J. Comput.
Aided.-Mol. Des. 2005, 19, 369–383.
Marrero-Ponce, Y.;
Iyarreta,
M.; Montero, A.;
Romero, C.; Brandt, C. A.; Ávila,
P. E.; Kirchgatter, K. A.;
Machado, Y. Ligand-Based Virtual
Screening and in silico Design of New Antimalarial
Compounds Using Non-Stochastic and Stochastic Total and Atom-type
Quadratic Maps. J. Chem. Inf. Comput. Sci.
2005, 45, 1082-1100.
Meneses-Marcel, A.;
Marrero-Ponce, Y.; Machado-Tugores, Y.; Montero-Torres,
A.; Montero Pereira, D.; Escario, J. A.; Nogal-Ruiz, J. J.; Ochoa,
C.; Arán, V. J.; Martínez-Fernández, A. R., García Sánchez, R. N. A
Linear Discrimination Analysis Based Virtual Screening of
Trichomonacidal Lead-Like Compounds.
Outcomes of in silico Studies Supported by Experimental
Results. Bioorg. Med. Chem Lett. 2005, 17,
3838-3843.
Montero-Torres,
A.; Celeste Vega, A.; Marrero-Ponce, Y.; Rolón, M.;
Gómez-Barrio, A.; Escario, J. A.; Arán, V. J.; Martínez-Fernández,
A. R.; Meneses-Marcel, A. A Novel Non-Stochastic Quadratic
Fingerprints-based Approach for the “in silico” Discovery of
New Antitrypanosomal Compounds. Bioorg.
Med. Chem.
2005, 13,
6264-6275.
Casañola-Martin, G. M.;
Khan, M. T. H.; Marrero-Ponce, Y.; Ather, A.;
Sultankhodzhaev, M. N.; Torrens, F. New Tyrosinase Inhibitors
Selected by Atomic Linear Indices-Based Classification Models.
Bioorg. Med. Chem. Letter.
2006, 16, 324-330.
Marrero-Ponce, Y.;
Meneses-Marcel, A.; Machado-Tugores, Y.; Montero Pereira, D.;
Escario, J. A.; Nogal-Ruiz, J. J.; Ochoa, C.; Arán, V. J.;
Martínez-Fernández, A. R., García Sánchez, R. N.; Montero-Torres,
A.; Francisco Torrens. A Computer-Based Approach to the Rational
Discovery of New Antitrichomonas Drugs by Atom-Type Linear Indices.
Current Drug Discovery Technologies.
2005,
2, 245-265.
Marrero-Ponce, Y.;
Medina-Marrero, R.;
Martinez, Y.; Torrens, F.;
Romero-Zaldivar, V.; Castro, E. A. Non-Stochastic and Stochastic
Linear Indices of the Molecular Pseudograph’s Atom Adjacency Matrix:
A Novel Approach for Computational
–in silico- Screening and “Rational” Selection of New
Lead Antibacterial Agents. J. Mol. Mod. 2006, 12,
255–271.
Castillo-Garit, J. A.;
Marrero-Ponce, Y.;
Torrens, F. Atom-based 3D-Chiral Quadratic Indices: 2. Prediction of
the Corticosteroid-Binding Globulin Binding Affinity of the
Thirty-one Benchmark Steroids data set.
Bioorg. Med. Chem.
2006, 14,
2398-2408.
Celeste-Vega, M.;
Montero-Torres, A.; Marrero-Ponce, Y.; Rolón, M.;
Gómez-Barrio, A.; Escario, J. A.; Arán, V. J.; Martínez-Fernández,
A. R., Meneses-Marcel, A. New Ligand-Based Approach for the
Discovery of Antitrypanosomal Compounds. Bioorg. Med. Chem.
Letter. 2006,
16, 1898–1904.
Montero-Torres, A.; García, R. N.; Marrero-Ponce, Y.;
Machado-Tugores, Y.; Nogal, J. J.; Martínez, A. R.; Arán, V. J.;
Ochoa, C.; Meneses-Marcel, A.; Torrens, F. Non-stochastic Quadratic
Fingerprints and LDA-Based QSAR Models in Hit and Lead Generation
Through Virtual Screening: Theoretical
and Experimental Assessment of a Promising Method for the Discovery
of New Antimalarial Compounds. Eur. J. Med. Chem.
2006, 41, 483-493.
Marrero-Ponce, Y.; Meneses-Marcel,
A.; Machado-Tugores, Y.; Escario, J. A.; Gómez-Barrio, A; Montero
Pereira, D.; Nogal-Ruiz, J. J.; Arán, V. J.; Martínez-Fernández, A.
R.; Torrens, F.; Rotondo, R.
Predicting Antitrichomonal Activity: A Computational Screening Using
Atom-Based Bilinear Indices and Experimental Proofs. Bioorg. Med.
Chem. 2006, 14, 6502–6524.
Alvarez-Ginarte, Y.; Crespo-Otero,
R.; Marrero-Ponce, Y.; Padrón-García,
A.; Montero-Cabrera, L. A.; Ruiz-García, J. A.; Torrens,
F. Quantitative Structure-Activity Relationship and Diversity
Analysis of the 4,5a-dihydrotestosterone
Steroid Family: Computational Molecular Models To Test The
Anabolic/Androgenic Receptor. QSAR Comb. Sci. 2006,
25, 881–894.
Castillo-Garit, J. A.;
Marrero-Ponce, Y.; Torrens, F.;
Rotondo, R. Atom-based Stochastic
and non-Stochastic 3D-Chiral Bilinear Indices and their Applications
to Central Chirality Codification. J. Mol. Graph. Model.
DOI:10.1016/j.jmgm.2006.09.007
Accepted Papers
Marrero-Ponce, Y.;
Torrens, F. Bond-Based Global and Local (Bond and Bond-Type)
Quadratic Indices and Their Applications to Computer-Aided Molecular
Design. 1. QSPR Studies of Octane Isomers. J. Comput. Aided Mol.
Des. Accepted for publication.
Marrero-Ponce, Y.;
Khan, M. T. H.; Casañola-Martin, G. M.; Ather, A.; Sultankhodzhaev,
M. N.; Torrens, F. Atom-Based 2D Quadratic Indices in Drug Discovery
of Novel Tyrosinase Inhibitors. Results of in silico Studies
Supported by Experimental Results. QSAR Comb. Sci. Accepted
for publication.
Marrero-Ponce, Y.;
Khan, M. T. H.; Casañola-Martin, G. M.; Ather, A.; Khan, K.; M.;
Sultankhodzhaev, M. N.; Torrens, F.;
Rotondo, R.
Bond-Based 2D
TOMOCOMD-CARDD Approach for Drug Discovery: Aiding
Decision-Making in ‘in
silico’
Selection of New Lead
Tyrosinase Inhibitors. J.
Comput. Aided Mol. Des. Accepted for
publication.
Submitted Papers
Marrero-Ponce, Y.;
Khan, M. T. H.; Casañola-Martin, G. M.; Ather, A.; Sultankhodzhaev,
M. N.; Torrens, F.; Rotondo, R.
Prediction of Tyrosinase Inhibition Spectra for Chemicals Using
Novel Atom-Based
Bilinear Indices. ChemMedChem.
Submitted for publication.
Casañola-Martin, G. M.;
Marrero-Ponce, Y.; Khan, M. T. H.; Ather, A.; Khan,
K.; M.; Sultankhodzhaev, M. N.; Torrens, F.;
Rotondo, R.
Dragon Method to Finding Novel Tyrosinase
Inhibitors. Biosilico Identification and Experimental in
vitro Assays. Eur. J. Med. Chem.
Submitted for publication.
Alvarez-Ginarte, Y.; M.;
Crespo-Otero, R.; Marrero-Ponce, Y.; Noheda-Marin, P.;
Garcia-de la Vega, J., M.; Montero-Cabrera, L., A.;
Ruiz-García, J., A. Chemometric and Chemoinformatic Analysis of
Anabolic and Androgenic Activities of Testosterone and
Dihydrotestosterone Analogues.
J. Chem. Inf. Model.
Submitted for publication.
Casañola-Martin, G. M.;
Khan, M. T. H.; Marrero-Ponce, Y.; Ather, A.; Sultan,
S.; Torrens, F.; Rotondo, R.
TOMOCOMD-CARDD Descriptors-Based Virtual Screening of Tyrosinase
Inhibitors. 1. Evaluation of Different Classification Model
Combinations Using Group, Atom-Type and Total Bilinear Indices.
Bioorg. Med. Chem. Submitted for
publication.
Marrero-Ponce, Y.;
Casañola-Martin, G. M.; Khan, M. T. H.; Ather, A.; Sultankhodzhaev,
M., N.; Torrens, F.; Rotondo, R.
Bond-Based 2D Quadratic
Fingerprints in QSAR Studies. 1. Cheminformatics Analysis of
Tyrosinase Inhibitors.
Int. J. Mol. Sci. Submitted for publication.
Huesca-Guillén, A.;
Ibarra-Velarde, F.; Marrero-Ponce,
Y.
Application of Non-Stochastic and Stochastic
Atom-Based Linear Indices to Databases Screening for
Paramphistomicide Lead Generation. Bioorg. Med. Chem. Letter.
Submitted for publication.
Marrero-Ponce, Y.;
Mayón-Pérez, M. Getting Structure-Based Discriminant Functions
and QSAR Models of HIV-1 Integrase Inhibition from Atom, Atom-Type
and total Quadratic Indices. J. Mol. Mod. Submitted
for publication.
Meneses-Marcel, A.;
Rivera-Borroto, O., M.; Marrero-Ponce, Y.; Montero,
A.; Machado-Tugores, Y.; Escario, J. A.; Gómez-Barrio, A; Gómez
Barrio, A.; Montero Pereira, D.; Nogal-Ruiz, J. J.; Kouznetsov, V.,
V.; Ochoa Puentes, P.; Bohórquez, A., R.; Grau, R.; Castañedo Cancio,
N; Torrens, F.; Ibarra-Velarde,
F.; Rotondo, R., Alvarado, Y., J. New
Antitrichomonal Drug-like Chemicals Selected by Bond (Edge)–Based
TOMOCOMD-CARDD Descriptors. J. Mol. Graph. Model.
Submitted for publication.
Marrero-Ponce, Y.;
Torrens, F., Rotondo, R. Novel 2D TOMOCOMD-CARDD Descriptors:
Atom-based Stochastic and non-Stochastic Bilinear Indices and their
QSPR Applications. Molecules. Accepted for publication.
Marrero-Ponce, Y.;
Torrens, F. Bond,
Bond-Type, and Total Linear Indices of the non-Stochastic and
Stochastic Edge Adjacency Matrix. 1. Theory and QSPR Studies. J.
Phy. Chem. A. Submitted for publication.
Marrero-Ponce, Y.;
Torrens, F. Bond-Extended non-Stochastic
and Stochastic Bilinear Indices. 1. QSPR
Applications to the Description of Physicochemical Properties of
Octane Isomers. J. Theor. Chem. (THEOCHEM).
Submitted for publication.
Marrero-Ponce, Y.;
Castillo-Garit, J., A.; Castro, E., A.; Torrens, F.;
Rotondo, R., Alvarado,
Y., J. 3D-Chiral (2.5) Atom-Based
TOMOCOMD-CARDD Descriptors: Theory and QSAR Applications to
Central Chirality Codification. Submitted for publication.
ABSTRACT AND PRESENTATIONS
International Scientific Meetings
1. IV Ibero-American
Encounter of the Pharmaceutical and Alimentary Sciences.
International Conference Center, Havana, Cuba. 6/00.
2. VIII Congress of the
Cuban Society of Pharmaceutical Sciences. International Conference
Center, Havana, Cuba. 10/02.
3. V Ibero-American
Encounter of the Pharmaceutical and Alimentary Sciences.
International Conference Center, Havana, Cuba.10/02.
4. VI Ibero-American
Encounter of the Pharmaceutical and Alimentary Sciences.
International Conference Center, Havana, Cuba. 6/04.
5. 5th
International Congress on Chemistry and Chemistry Engineering.
International Conference Center, Havana, Cuba. 10/04.
6. I International
Meeting on Chemistry. Faculty of
Chemistry and Pharmacy. Central University of Las Villas.
Santa Clara, Villa Clara,
Cuba. 12/00.
7. II International
Meeting on Chemistry. Faculty of
Chemistry and Pharmacy. Central University of Las Villas.
Santa Clara, Villa Clara,
Cuba. 6/03.
8. I International
Meeting of Toxicology. Institute of biotechnology of the plants.
Santa Clara, Villa Clara, Cuba. 10/02.
National Scientific Meetings
1. XV National Forum of Students of Exact,
Natural and Social Sciences of Cuba. University of Matanzas,
Matanzas, Cuba. 6/01
2. II National Meeting
of Toxicology: TOXICOL 2000. Surgical Clinical Hospital "Arnaldo
Milian Castro". Santa Clara, Villa Clara, Cuba. 12/00.
3. Provincial Scientific
Meeting in Greeting to the Pharmacist's National Day.
Santa Clara, Villa Clara, Cuba. 11/00.
4.
III Workshop of Clinical Pharmaceutical Services.
Santa Clara, Villa Clara,
Cuba. 3/01.
5. VII Territorial
Meeting of Pharmaceutical Sciences and IV Workshop of Clinical
Pharmaceutical Services.
Santa Clara, Villa Clara, Cuba. 11/02.
6.
Provincial Scientific Meeting in Greeting to the
Pharmacist's National Day and V Workshop of Clinical Pharmaceutical
Services. Santa Clara,
Villa Clara, Cuba. 11/03.
7. X exhibition "Forgers
of the Future", Santa Clara,
Villa Clara, Cuba. 3/02
8. XIII Forum of Science
and Technique of the Faculty of
Chemistry and Pharmacy. Central University of Las Villas.
Santa Clara, Villa Clara,
Cuba. 7/02.
9. XIV Forum of Science
and Technique of the Faculty of
Chemistry and Pharmacy. Central University of Las Villas.
Santa Clara, Villa Clara,
Cuba. 7/03.
10. XV Forum of Science
and Technique of the Faculty of
Chemistry and Pharmacy. Central University of Las Villas.
Santa Clara, Villa Clara,
Cuba. 7/04.
11. Provincial XV-Forum
of Science and Technique. Central
University of Las Villas.
Santa Clara, Villa Clara, Cuba.
11/04.
12. Scientific Forums of
University Students. Central
University of Las Villas.
Santa Clara, Villa Clara, Cuba.
98-01.
Edited Journals and Honorarium
Reviewer For:
·
Journal for Computer-Aided
Molecular Design
·
Molecular Diversity
·
The Journal of Medicinal Chemistry
·
Chemical Research in Toxicology
·
Journal of Chemical Information and
Modelling
·
Journal of Computational Chemistry
·
Pharmaceutical Research
·
Biopolymers
·
Journal of Polymer Science
·
Journal of Physical Chemistry
·
Computational and Theoretical
Polymer Science
·
Journal of Drug Targeting
·
Polymer
·
QSAR & Combinatorial Science
·
Biochemistry
·
Bioorganic and Medicinal Chemistry
Letters
·
Bioorganic Medicinal Chemistry
·
Int. J. Mol. Sci.
·
Molecules
·
Combinatorial Chemistry & High
Throughput Screening
·
Journal of Biomolecular Screening
·
International Journal of
Pharmaceutics
·
Journal of Pharmaceutical Science
·
Journal Molecular Modelling
·
Water Research
“To calculate a
molecule is not
to understand a
molecule.”
R. G. Parr
DOCUMENTED SOFTWARE
Marrero-Ponce, Y.; Romero-Zaldivar, V.
TOMOCOMD software. Central University of Las Villas. 2002.
CENDA (acronym of “Centro Nacional del Derecho de Autor”) Register:
712-2003. TOMOCOMD
(TOpological MOlecular COMputer
Design) for Windows, version 1.0 is a preliminary
experimental version; in future a professional version will be
obtained upon request to Y. Marrero:
yovanimp@qf.uclv.edu.cu
or
ymarrero77@yahoo.es
TOMOCOMD is
an interactive program for molecular design and bioinformatics
research, developed upon the base of a user-friendly philosophy. It
is composed of four subprograms: CARDD (Computed-Aided
‘Rational’ Drug Design), CAMPS (Computed-Aided
Modeling in Protein Science), CANAR
(Computed-Aided Nucleic Acid Research)
and CABPD (Computed-Aided Bio-Polymers
Docking), each one of them allows to draw the structures and
to calculate molecular 2D (topological) and 3D (geometrical)
indices.
To be, or not to be:
that is the question.
W. Shakespeare,
Hamlet
SPECIAL AND
GRADUATE EDUCATION
QSAR in Drug Design.
Chemical Biactive Center. Dr. Humberto Gonzáles Díaz and M.Sc.
Luis A. Torres. Central University of Las Villas.
Santa Clara, Villa Clara,
Cuba. 99-01.
General Immunology.
Faculty of
Chemistry and Pharmacy. Dr. Dagmar
García. Central University of Las Villas.
Santa Clara, Villa Clara, Cuba. 2/02-5/02.
The Historical
Evolution of the Use of the Medicinal Plants.
Faculty of
Chemistry and Pharmacy. Dr. Carlos Blesa Rodríguez y Dr.
Francisco Valdés. Universidad de La Laguna. 5/02.
Social Problems of
Science and Technology.
Faculty of
Social Sciences. Dr. Marcelo Portal
Jiménez. Central University of Las Villas.
Santa Clara, Villa Clara, Cuba.
12/03-1/04.
Quantum Chemical
Method.
Faculty of
Chemistry and Pharmacy. Dr.
Carolina Aguiar Puñal.. Central University of Las
Villas. Santa Clara, Villa Clara, Cuba. 9/04-11/04.
Natural Product
Technology.
Faculty of
Chemistry and Pharmacy. Dr. Luis R.
Bravo Sánches (Coordinator). Central University
of Las Villas. Santa Clara, Villa Clara, Cuba. 1/03-12/04.
Methodology of the
Investigation. Dr. Mirtha
Franco Medical University “Dr. Serafin Ruiz de Zarate Ruiz”, Santa
Clara, Villa Clara, Cuba. 1/02-2/02.
Proteins, Structure,
and Function. Dr. Olga Lidia
González González and Dr. María Boffill Cárdenas. Medical University
“Dr. Serafin Ruiz de Zarate Ruiz”, Santa Clara, Villa Clara, Cuba.
3/02-4/02.
Separation,
Identification, and quantification of Proteins.
Dr. Olga Lidia González González. Medical University “Dr.
Serafin Ruiz de Zarate Ruiz”, Santa Clara, Villa Clara, Cuba.
5/02-6/02.
Enzyme and their
Action Modes. Dr. María Boffill
Cárdenas. Medical University “Dr. Serafin Ruiz de Zarate Ruiz”,
Santa Clara, Villa Clara, Cuba. 6/02-7/02.
Catabolism. Dr. Olga Lidia González
González, Dr. Aleida Labandero, Dr. Alfredo Gutiérrez Maydata, and
Dr. Jesús Alfonso Rodríguez. Medical University “Dr. Serafin Ruiz de
Zarate Ruiz”, Santa Clara, Villa Clara, Cuba. 8/02-9/02.
Anabolism. Dr. Olga Lidia González
González, and Dr. Tomás Castellanos de la Nuez.Medical University
“Dr. Serafin Ruiz de Zarate Ruiz”, Santa Clara, Villa Clara, Cuba.
10/02-12/02.
Genes and Cromosomes.
Dr. Ronal Ramos de Armas. Medical University “Dr. Serafin
Ruiz de Zarate Ruiz”, Santa Clara, Villa Clara, Cuba. 1/03-2/03.
DNA metabolism.
Dr. Katia Ojito Ramos. Medical University “Dr. Serafin Ruiz
de Zarate Ruiz”, Santa Clara, Villa Clara, Cuba. 2/03-3/03.
RNA metabolism. Dr. Raiza Mendez
Triana. Medical University “Dr. Serafin Ruiz de Zarate Ruiz”, Santa
Clara, Villa Clara, Cuba. 3/03-4/03.
Protein Metabolism. Dr. Virna Cepero
Díaz. Medical University “Dr. Serafin Ruiz de Zarate Ruiz”, Santa
Clara, Villa Clara, Cuba. 4/03-5/03.
Regulation of Gene
Expression. Dr. Isis Muñiz Bernal.
Medical University “Dr. Serafin Ruiz de Zarate Ruiz”, Santa
Clara, Villa Clara, Cuba. 5/03-6/03.
Recombinant DNA
Technology. Dr. Orelvis Portal
Villafaña. Medical University “Dr. Serafin Ruiz de Zarate Ruiz”,
Santa Clara, Villa Clara, Cuba. 6/03-7/03.
Nutrition. Dr. Olga Lidia González
González. Medical University “Dr. Serafin Ruiz de Zarate Ruiz”,
Santa Clara, Villa Clara, Cuba. 8/03-9/03.
Patho-biochemistry.
Dr. Olga Lidia González González.
Medical University “Dr. Serafin Ruiz de Zarate Ruiz”, Santa Clara,
Villa Clara, Cuba. 9/03-10/03.
Membrane Proteins.
Dr. Ronal Ramos de Armas. Medical University “Dr. Serafin
Ruiz de Zarate Ruiz”, Santa Clara, Villa Clara, Cuba. 10/03-11/03.
Information Pathways. Dr. Olga Lidia
González González. Medical University “Dr. Serafin Ruiz de Zarate
Ruiz”, Santa Clara, Villa Clara, Cuba. 11/03-12/03.
Hormone Mechanisms.
Dr. Katia Ojito Ramos. Medical
University “Dr. Serafin Ruiz de Zarate Ruiz”, Santa Clara, Villa
Clara, Cuba. 12/03-1/04.
You know my methods.
Apply them.
Conan Doyle
TRAINING AND POSTGRADUATE COURSES (IMPARTED)
Research Training
Linear Algebra.
Chemical Biactive Center. Central University of
Las Villas. Santa Clara, Villa Clara, Cuba. 4/04-7/04.
TOMOCOMD-CARDD Method:
A Novel
Approach for Virtual Screening and in silico Discovery
of New Lead Paramphistomicide Drugs-like Compounds.
Chemical Biactive Center. Central University of
Las Villas. Santa Clara, Villa Clara, Cuba. 6/04-7/04.
0D-3D Molecular Descriptors.
Chemical Biactive Center. Central University
of Las Villas. Santa Clara, Villa Clara, Cuba. 9/04-10/04.
Postgraduate Courses
Proteins, Structure, and Function.
Department of Pharmacy. Central University of Las Villas.
Santa Clara, Villa Clara, Cuba. 1/04-3/04.
INVITED LECTURES
Virtual Center of Bioinformatics, University of
Havana, Havana. 2/04.
Virtual Center of Bioinformatics, University of
Havana, Havana. 1/05.
Faculty of Chemistry, University of Ciego de
Avila, Ciego de Avila, Cuba 5/06
Faculty of Pharmacy, Oriente University, Santiago
de Cuba, Cuba. 6/06
Faculty of Veterinary, Department of Parasitology,
UNAM, Mexico. 6/06
Faculty of Medicine, University of Zulia,
Maracaibo, Venezuela. 7/06
“... but it is often
very difficult and complicated question to decide
in what part of the
theory the improvement has to be made.”
Max
Planck
RESEARCH PROJECTS
Title:
Develop of a Virtual
(Computational) Laboratory in Selected Disciplines of the Career of
Pharmaceutical Sciences.
Funding entity:
Ministry of Superior Education (MES), Havana,
Cuba.
Lasting time:
01-02
Main researchers:
Leysi Nieto Reyes, Yovani Marrero Ponce (coauthor), et al.
Title: TOpological
MOlecular COMputer Design (TOMOCOMD): A
Promising Approach for Computer-Aided Rational Drug Design and a
Novel Method for Virtual Screening of New Molecular Entities
Potentially Bioactive.
Funding entity:
Ministry of Sciences, Technology and Environment
(CITMA), Havana, Cuba.
Lasting time:
5/06-Present.
Main researcher:
Yovani Marrero Ponce.
Title:
Molecular Modelling and Chem-Bio-informatic Applications to the
Quantitative description and prediction of Molecular Properties.
Funding entity:
Valencia University, Valencia, Spain.
Lasting time:
4/06-Present.
Main researcher: Francisco Torrens Zaragoza, Yovani
Marrero Ponce, et al.
Title:
Antiprotozoa and Anticancer
Chemotherapy: In Silico Search of Lead Compounds, Design,
Synthesis and Biological Evaluation of New Nitroheterocycles,
Imidazolines and Quinones.
Funding entity:
Education Ministry of Spain, Madrid, Spain.
Lasting time:
8/06-Present. (three years)
Main researcher:
Vicente J. Aran Redó, Yovani Marrero Ponce, et al.
“... a new
scientific truth does not triumph by convincing its
opponents and making
them see the light, but rather because
its opponents
eventually die, and a new generation grows
up that is familiar
with it .”
Max Planck
GUIDED DISSERTATIONS (THESIS)
Research
advising to graduate students
·
PhD in Pharmaceutical Science.
Parasitology and Microbiology.
Student: Alfredo
Meneses Marcel.
Dissertation:
Characterization of antiprotozoal activity of organic compounds and
identification new lead trichomonicidals using TOMOCOMD-CARDD-based
QSAR Models and development experimental proof against T.
vaginalis.
Dissertation Advisors:
Yovani Marrero Ponce and et al.
Discussion date and qualification:
Excellent, 10/06.
Place:
Department of Parasitology, Faculty of Pharmacy, Complutence
University, Madrid, Spain
·
Master in Science: Applied
Mathematics
Student:
Vicente Romero Zaldivar.
Dissertation: Nuevos Descriptores Moleculares para el
Diseño de Fármacos asistido por ordenador
Dissertation Advisors:
Yovani Marrero Ponce
Discussion date and qualification:
Excellent, 11/04.
Place: University of Cienfuegos, Cienfuegos, Cuba.
·
Doctorate students
Juan Alberto Castillo Garit. CAMD-BIR Unit & “Centro
de Estudio de Química Aplicada” (CEQA). Central University of Las
Villas, Cuba. 3/04. Working on Definition,
implementation and validation of novel molecular descriptors and
their uses in quantitative description of toxicological and ADME
properties.
Alma Huesca Guillen. Universidad Autónoma de México (UNAM),
Mexico. 5/04.
Working on design of new lead paramphistomicide compounds using
TOMOCOMD-CARDD Method.
Yanetsy Machado Tugores. CAMD-BIR
Unit &
Chemical Bioactive Center. Central
University of Las Villas, Cuba
Cuba. 9/04.
Working on characterization of antiprotozoal activity of organic
compounds and identification new lead antimalarials using
TOMOCOMD-CARDD-based QSAR Models and development experimental proof
against P. falciparum.
Gerardo M. Casañola Martín.
University of Ciego de Avila, Ciego de Avila, Cuba. 8/04.
Working on inhibitors binding to Tyrosinase
enzymes and obtaining new potent and safety drug-like compounds.
Raimund Ariel López Pineda.
CAMD-BIR Unit &
Chemical Bioactive
Center.
Central
University of Las Villas, Cuba. 2/06.
Working on modeling anti-Trypanosome activity and design new
bioactive chemicals.
Luis Alberto Torres.
CAMD-BIR Unit & Departament of Pharmacy, Central
University of Las Villas, Cuba. 2/06.
Working on Definition, implementation and validation of novel
molecular and macromolecular as well as chiral descriptors and their
uses in Chem-Bio-inforatics studies.
Oscar Miguel Rivera Borroto.
Department
of Bioinformatics, Informatics Research Center
and
CAMD-BIR Unit,
Central University of
Las Villas, Cuba. 2/06. Working on
Definition, implementation and validation of novel molecular and
macromolecular as well as chiral descriptors and their uses in
Chem-Bio-inforatics studies.
Research advising to undergraduate
students
·
Bachelor in Pharmaceutical
Sciences
1. Student: Arnaldo García Rodríguez.
Dissertation:
Quantitative Structure-property Relationship (QSPR) and Prediction
of the Interactions of Ciclodextrins with Organic Compound Using a
Novel Topologic Approach.
Dissertation Advisors:
Yovani Marrero Ponce and Leysi Nieto Reyes.
Discussion date and qualification:
Excellent, 7/01.
Place:
Central University of Las Villas.
Santa Clara, Villa Clara, Cuba.
2. Student:
Mariuchy Mayón Pérez.
Dissertation:
2D-QSAR Studies of HIV-1 Integrase Inhibitors using Quadratic
Indices of the “Molecular Pseudograph´s Atom Adjacency Matrix” as
Molecular Descriptors.
Dissertation Advisors:
Yovani Marrero Ponce
Discussion date and qualification:
Excellent, 7/03.
Place:
Central University of Las Villas.
Santa Clara, Villa Clara, Cuba.
3. Student: Arletis del Valle Depestre and Alicia María
Sánchez Sorí.
Dissertation:
TOpological MOlecular COMputer Design
(TOMOCOMD), a Promising Approach for Computer Aided Molecular
Design: Theoretical Assessment of a Novel Method for Virtual
Screening of Anthelmintic Drugs.
Dissertation Advisors:
Yovani Marrero Ponce, Elisa Jorge Rodríguez, and
Yanelis Saucedo Hernández.
Discussion date and qualification:
Excellent, 7/03.
Place:
Central University of Las Villas.
Santa Clara, Villa Clara, Cuba.
4. Student: Carlos Ricardo Romero Zaldivar.
Dissertation:
TOMOCOMD-CARDD: A Novel Approach for Rational –in silico-
Design of Antimalarial Drug-Like Compounds.
Dissertation Advisors:
Yovani Marrero Ponce and Maité Iyarreta Veitía.
Discussion date and qualification:
Excellent, 7/04.
Place:
Central University of Las Villas.
Santa Clara, Villa Clara, Cuba.
5. Student: Edith M. Vera González.
Dissertation:
In Silico Studies of the Intestinal Epithelial Transport of Drugs in
Caco-2 Cell Culture using TOMOCOMD-CARDD molecular Descriptors.
Dissertation Advisors:
Yovani Marrero Ponce and Miguel A. Cabrera.
Discussion date and qualification:
Excellent, 7/04.
Place:
Central University of Las Villas.
Santa Clara, Villa Clara, Cuba.
6.
Student: Yamilet Martínez Sandelis.
Dissertation:
Non-Stochastic and Stochastic TOMOCOMD-CARDD Descriptors:
A Promising Approach for
Chemical Information and Modeling of Antibacterial Activity.
Dissertation Advisors:
Yovani Marrero Ponce and Ricardo Medina Marrero.
Discussion date and qualification:
Excellent, 7/04.
Place:
Central University of Las Villas.
Santa Clara, Villa Clara, Cuba.
7. Student: Yunaimy Hecheverría Díaz
Dissertation:
TOMOCOMD-CARDD:
Un Novedoso Enfoque para el Diseño de Fármacos Antifúngicos Asistido
por Computadora.
Dissertation Advisors:
Yovani Marrero Ponce, Ricardo Medina Marrero and
Gerardo Casañola.
Discussion date and qualification:
Excellent, 7/05.
Place:
Central University of Las Villas.
Santa Clara, Villa Clara, Cuba.
8. Student: Facinet Soumah
Dissertation: Modelación
de La Actividad Antidepresiva de Compuestos Orgánicos e
Identificación/Selección de Nuevos Compuestos Líderes Antidepresivos
Usando el Método TOMOCOMD-CARDD
Dissertation Advisors:
Yovani Marrero Ponce.
Discussion date and qualification:
Excellent, 7/06.
Place:
Central University of Las Villas.
Santa Clara, Villa Clara, Cuba.
9. Student:
Yuleimi Díaz Pérez
Dissertation:
TOMOCOMD-CARDD:
Un Novedoso Enfoque para la Modelación de la Actividad carcinogénica
de compuestos químicos.
Dissertation Advisors:
Yovani Marrero Ponce, Antonio Pérez Donato and
Juan A. Castillo.
Discussion date and qualification:
Excellent, 7/06.
Place:
Central University of Las Villas.
Santa Clara, Villa Clara, Cuba.
10. Student:
Mirelis Ruiz Rivero
Dissertation:
Bond-based Non-Stochastic and Stochastic TOMOCOMD-CARDD
Descriptors: A
Promising Approach for Chemical Information and Modeling of
Antifungal Activity.
Dissertation Advisors:
Yovani Marrero Ponce, Ricardo Medina Marrero and
Gerardo Casañola.
Discussion date and qualification:
Excellent, 7/06.
Place:
Central University of Las Villas.
Santa Clara, Villa Clara, Cuba.
11. Student: Yasnay Valdés
Rodríguez
Dissertation: Un Nueva Aproximación
para el Diseño de Fármacos Antimicrobianos Asistido por Ordenador.
Dissertation Advisors:
Yovani Marrero Ponce, Ricardo Medina Marrero.
Discussion date and qualification:
Excellent, 7/06.
Place:
Central University of Las Villas.
Santa Clara, Villa Clara, Cuba.
12. Student: Alfredo Álvarez Bello.
Dissertation: Obtención de Modelos Discriminantes para
la selección y diseño de compuestos
Antichagásticos.
Dissertation Advisors:
Alina Montero, Yovani Marrero Ponce, and Antonio
Pérez Donato
Discussion date and qualification:
Excellent, 7/05.
Place:
Central University of Las Villas.
Santa Clara, Villa Clara, Cuba.
13. Student: Delvin Nodarse.
Dissertation: Nuevos Índices Macromoleculares:
Modelación de la Interacción de Paromomicina con el ARN de la Región
de Empaquetamiento del VIH-1.
Dissertation Advisors:
Yovani Marrero Ponce.
Discussion date and qualification:
Excellent, 7/06.
Place:
Central University of Las Villas.
Santa Clara, Villa Clara, Cuba.
14. Student: Kaloko Amirou
Dissertation:
QSAR Studies of antibacterial activity using TOMOCOMD-CARDD Method
Dissertation Advisors:
Yovani Marrero Ponce.
Discussion date and qualification:
Excellent, 7/06.
Place:
Central University of Las Villas.
Santa Clara, Villa Clara, Cuba.
PROFESIONAL SERVICE
Chairman of computer security in the
Faculty of Chemistry and Pharmacy.
Central University of Las Villas.
Santa Clara, Villa Clara, Cuba. 8/01-10/04.
PROFESSIONAL AFFILIATIONS
Cuban Chemical
Society, 7/04-Present.
Cuban Pharmacy
Society, 7/03-Present.
Cuban QSAR Society,
7/03-Present.
Science is to see
what others have seen and
to think what
others have not thought.
Albert Szent-Gyorgi
AWARDS AND RESEARCH
GRANTS (DISTINCTIOS)
Grants for Research and
Training
·
Virtual Center of Bioinformatics,
University of Havana, Havana. 03-04.
·
Department of Physical-Chemistry,
Faculty of Chemistry; and Institut Universitari de Ciencia
Molecular. University of Valencia, Burjassot, Spain. 7/05-1/06.
·
Departament of Parasitology,
Faculty of Veterinarian Medicinal and Zootecnic. UNAM, México, D.F.
04510, México. 6/06-8/06.
·
Unit of Molecular Connectivity and
Drug Design, Department of Chemical-Physics, Faculty of Pharmacy.
University of València, Burjassot (València), Spain. 9/06-12/06.
·
Institut Universitari de Ciencia Molecular.
University of Valencia, Burjassot-Paterna, Spain.
1/07-6/07.
·
South-South Fellowship, Third World
Academy of Science, Italy, INIFTA, La Plata, Argentina,
Mathematical-Chemical Research. 06-09.
Awards
·
Three Outstanding Prizes, one
Second place and two Mentions in the Scientific Forums of University
Students. Central University of Las Villas. Santa Clara,
Villa Clara, Cuba. 98-01.
·
Outstanding Prize (1er
award) in the XV National Forum of Students of Exact, Natural and
Social Sciences of Cuba. University of Matanzas, Matanzas,
Cuba. 6/01.
·
1er award in skill
competition in the XV National Forum of Students of Exact, Natural
and Social Sciences of Cuba. University of Matanzas, Matanzas,
Cuba. 6/01.
·
Golden Award for Academia Results,
7/01.
·
Award at the merits scientific
student (best B.Sc. in Pharmaceutical Sciences of the Graduation
00-01). Central University of Las Villas, Villa Clara, Cuba,
7/01.
·
Municipal and Provincial Prize in
the XV Forum of Science and Technique.
Central University of Las Villas.
Santa Clara, Villa Clara, Cuba.
11/04.
·
Provincial Prize in X exhibition
"Forgers of the Future", Santa
Clara, Villa Clara, Cuba. 3/02.
·
Outstanding
Research Work Advisor (1er
award) in the XVI National Forum of Students of Exact, Natural and
Social Sciences of Cuba. University of Oriente, Cuba. B.Sc.
Carlos Romero Zaldivar. 6/04.
·
Outstanding
Dissertation Advisor (1er
award) in the XVI National Forum of Students of Exact, Natural and
Social Sciences of Cuba. University of Oriente, Santiago de
Cuba, Cuba. B.Sc. Mariuchy Mayón Pérez. 6/04.
·
Provincial Prize of the Ministry of
Sciences, Technology and Environment (CITMA), Villa Clara, Cuba.
2004.
·
National Award of the Academy of
Science of Cuba. From the Molecular structure to Biological
Activity: Applications and potentialities of novel methods of
computational design in QSAR, QSPR, QSPsR, QSTR, Proteómic and
Bioinformatic. 2005.
·
Prize to the merit scientific for
the work of more scientific transcendency in the year 2005. Central
University of Las Villas, Cuba. 05.
·
Provincial Prize (best research
work) of the Ministry of Sciences, Technology and Environment (CITMA),
Villa Clara, Cuba. 2005.
HONORS
Medal "Forgers of the Future", 3/02.
“Models are to be used, not believed”
Menger, F.M
J. Am. Chem. Soc.
1985, 107, 3105
EXPERTISE AND CURRENT
WORK INTERESTS
Teaching main interests
My current teaching interests include the
organic, bioorganic, and medicinal chemistry as well as “rational”
drug design. More recently, I am also interested in the teaching of
the molecular pharmacology and of the biochemistry.
Research main interests
My current research interests are in the
area of drug discovery, specifically the development of new
computational methods for chem-bio-informatics investigations. In
this sense, I’m also interested in the development of novel
molecular and macromolecular (proteins and nucleic acids)
descriptors for using in the development of QSPR/QSAR, “rational”
(computer-aided) drug design, characterization of molecular
similarity, computational (virtual and in silico) screening,
proteins and nucleic acids classification, macromolecule-drug
interactions, folding degree description, and early pharmacokinetics
and toxicity prediction. More recently, I
am also interested in the comparative
modelling, and docking and scoring. These research areas (plus QSAR/QSPR)
are powerful when used individually, but their true power is
exploited when they are used together to provide a complete story of
the interaction of a ligand with its receptor.
Keywords:
Computer-Aided Drug(Molecular) Design, Cheminformatics,
Bioinformatics, Computational Chemistry, Biochemistry.
Additional Terms:
2D/3D-Molecular Descriptors, 3D-QSAR/QSPR,
Docking, Molecular Modeling, Computational (virtual and in silico)
Screening.
No person is an
island; much is owed to many.
H. P. Schultz
SOME OF OUR COLLABORATION PARTNERS
|
Local |
|
Dr. Miguel
Ángel Cabrera-Pérez.
Department of Drug Design, Chemical Bioactive Center. |
|
Dr. Humberto Gonzales Díaz.
Department of Drug Design, Chemical Bioactive Center. |
|
Dr. Reinaldo Molina Ruiz.
Department of
Drug Design, Chemical Bioactive Center. |
|
Dr. Nilo Castañedo.
Director
of Chemical Bioactive Center. |
|
Dr. Erbelio Olazábal.
Department of Parasitology, Chemical Bioactive Center. |
|
Dr. Ricardo
Grau.
Center
of Studies on Informatics. |
|
Prof. Elisa Jorge.
Department of Pharmacy, Faculty of Chemistry-Pharmacy. |
|
Prof. Leisy Nieto Reyes.
Department of Pharmacy, Faculty of Chemistry-Pharmacy. |
|
Prof. Maykel Pérez González.
Department of
Drug Design, Chemical Bioactive Center. |
|
Prof. Liane Saíz Urra.
Department of
Drug Design, Chemical Bioactive Center. |
|
Prof. Yunierkis Perez Castillo.
Department of
Drug Design, Chemical Bioactive Center. |
|
|
|
National |
|
Prof. Yoanna
María Alvares-Ginarte.
Pharmaceutical Chemistry
Center , 16042, La Habana, Cuba and LaboratoryTheoretical and Computational Chemistry,
University of Havana, 10400, La Habana, Cuba. |
|
Prof. Rachel
Crespo-Otero.
Laboratory
Theoretical and Computational Chemistry, University of
Havana, 10400, La Habana, Cuba. |
|
Dr. Ramón Carrasco.
Pharmaceutical Chemistry Center , 16042, La Habana, Cuba. |
|
Prof. Luis
Alberto Montero Cabrera.
Laboratory
Theoretical and Computational Chemistry, University of
Havana, 10400, La Habana, Cuba. |
|
Prof.
Enrique Molina.
Research Dean,
Faculty of Chemical Engineering and Pharmacy, University of
Camaguey, Camaguey, Cuba. |
|
Prof. Alfredo
Peña.
Faculty of
Chemistry, University of Granma, Bayamo, Cuba. |
|
Dr.
Quirino Arias Cedeño.
Faculty of
Chemistry, University of Granma, Bayamo, Cuba. |
|
Dr. M. Almeida.
Faculty of Chemistry, University of Granma, Bayamo, Cuba. |
|
Prof.
Rolando Alba Hernández.
Faculty
of Chemistry, University of Oriente, Santiago de Cuba, Cuba. |
|
|
|
International |
|
Francisco
Torrens.
Institut Universitari de Ciència Molecular, Universitat de
València, Dr. Moliner 50, E-46100 Burjassot (València),
Spain. |
|
Eduardo A. Castro.
INIFTA,
División Química Teórica, Suc. 4, C.C. 16, La Plata 1900
Buenos Aires, Argentina. |
|
Mahmud
Tareq Hassan Khan.
Department of
Pharmacology, Institute of Medical Biology, University of
Tromsø, 9037 Tromsø, Norway. |
|
Maite Iyarreta-Veitía.
Centre d'etudes Pharmaceutiques, CNRS Biocis UMR 8076;
Laboratoire de Synthese de composes d'interet biologique,
Faculté de pharmacie. Université Paris-Sud 5, rue J.B.
Clément, 92296, Châtenay-Malabry
Cedex, France. |
|
Froylán
Ibarra-Velarde.
Departament of
Parasitology, Phaculty of Veterinarian Medicinal and
Zootecnic. UNAM, Mexico, D.F. 04510, Mexico. |
|
Alma
Huesca-Guillen.
Departament of Parasitology, Phaculty of Veterinarian
Medicinal and Zootecnic. UNAM, Mexico, D.F. 04510, Mexico. |
|
Ysaías J. Alvarado.
Laboratorio de
Electrónica Molecular, Departamento de Química, Facultad
Experimental de Ciencias, La Universidad del Zulia, Ap. 526,
Grano de Oro, Módulo No.2, Maracaibo, Venezuela. |
|
Arjumand
Ather.
Department of
Biochemistry and Molecular Biology, Center for
Biotechnology, University of Ferrara, Via L. Borsari, 46, FE
44100 Ferrara, Italy. |
|
Mukhlis N.
Sultankhodzhaev.
S. Yunusov
Institute of Chemistry of Plant Substances, Academy of
Sciences, Uzbekistan, Tashkent. |
|
Rory N. García-Sánchez.
Laboratorio de Investigación de Productos Naturales
Antiparasitarios de la Amazonía. (UNAP), Pasaje Los Paujiles
s/n, A A.H H Nuevo San Lorenzo, San Juan Bautista, Iquitos,
Perú. |
|
Carlos A. Brandt.
Department of
Organic Chemistry, Butantan Institute, Av.
Vital Brasil
1500, Butantã, São Paulo, SP, 05503-900, Brazil. |
|
Juan J.
Nogal-Ruiz.
Departamento de
Parasitología, Facultad de Farmacia (UCM), Av. Complutense
s/n 28040-Madrid, España.
|
|
Antonio R.
Martínez-Fernández.
Departamento de Parasitología,
Facultad de Farmacia (UCM), Av. Complutense s/n
28040-Madrid, España. |
|
Vicente J.
Arán.
Instituto de Química
Médica (CSIC), Juan de la Cierva 3, 28006-Madrid, Spain. |
|
María
Celeste Vega.
Department of Parasitology, Faculty of Pharmacy, UCM, 28040,
Madrid, Spain. |
|
Miriam
Rolón.
Department of Parasitology, Faculty of Pharmacy, UCM, 28040,
Madrid, Spain. |
|
Alicia
Gómez-Barrio.
Department of
Parasitology, Faculty of Pharmacy, UCM, 28040, Madrid,
Spain. |
|
José
Antonio Escario.
Department of
Parasitology, Faculty of Pharmacy, UCM, 28040, Madrid,
Spain. |
|
Juan José
Nogal.
Department of
Parasitology, Faculty of Pharmacy, UCM, 28040, Madrid,
Spain. |
|
Prof. Ramon
García-Domenech.
Unidad de
Investigacion de Diseno de Farmacos y Conectividad
Molecular, Departament de Quimica Física, Facultat de
Farmacia, Universitat de Valencia, E-46100 Burjassot
(Valencia), Spain. |
REFERENCES
Prof.
Francisco Torrens, Ph.D.
Institut Universitari de Ciencia Molecular
Departament de Quimica Fisica
Universitat de Valencia
Dr. Moliner-50
E-46100 Burjassot (Valencia)
Spain
Telephone: 34.963543182
Fax: 34.963543156
e-mail:
Francisco.Torrens@uv.es
Prof. Eduardo A. Castro, Ph.D.
Director del Instituto de Investigaciones
Fisicoquímicas Teóricas y Aplicadas (INIFTA)
División Química Teórica,
Suc.4, C.C. 16, La Plata 1900,
Buenos Aires,
Argentina.
e-mail:
jubert@arnet.com.ar or
castro@dalton.quimica.unlp.edu.ar
Prof. Mahmud Tareq Hassan Khan, Ph.D.
Department of Biochemistry and Molecular Biology
Center for Biotechnology, University of Ferrara,
Via L. Borsari, 46,
I-44100 Ferrara,
ITALY
Office Phone:
+39-0532-424505
Cell:
+39-335-1553899
Fax:
+39-0532-424500
e-mail:
mthkhan2002@yahoo.com
http://myprofile.cos.com/mthkhan
Prof. Maité
Iyarreta-Veitía, Ph.D.
Pharmaceutiques, CNRS Biocis UMR 8076,
Laboratoire de Synthese de Composes d’Interet
Biologique,
Faculte´ de Pharmacie, Université Paris-Sud 5, rue J.B. Clément,
92296 Chatenay-Malabry Cedex,
France.
e-mail:
mmiivv@yahoo.com.br
Prof. Froylán
Ibarra-Velarde, Ph.D.
Head of Department of Parasitology,
Faculty of Veterinarian Medicinal and Zootecnic.
UNAM, Mexico, D.F. 04510,
Mexico.
e-mail:
ibarraf@servidor.unam.mx
Dr. Ysaías J. Alvarado
Laboratorio de Electrónica Molecular,
Unidad Académica Química Inorgánica.
Departamento de Química.
Facultad Experimental de Ciencias.
Universidad del Zulia.
Venezuela
e-mail:
yalvaradofec@yahoo.com
Prof.
Nilo Ramón Castañedo Cancio,
Ph.D.
Director of Center of Chemical Bioactive
Central University of Las Villas
Road to Camajuaní Km. 51/2, Santa Clara, Villa Clara, Cuba
P.C. 54830
Office (53) (42) 281192, 281473
Fax (53) (42) 281130, 281455
e-mail:
niloc@cbq.uclv.edu.cu |
