Drug Design & Molecular Connectivity Research Unit

Unidad de Investigacion de Diseño de Farmacos y Conectividad Molecular

 

Head : Jorge Gálvez Alvarez Jorge.Galvez@uv.es
Members : Ramón Garcia Domenech
Facundo Perez Gimenez
Francisco Garcia March
Jesús Vicente de Julian-Ortiz
Carolina de Gregorio Alapont
Collaborator : Maria Galvez-Llompart


Labor investigadora


Research Task


Significant Papers


Development of a New Method for Drug Design Based Upon Molecular Topology. Its Application to Non-narcotic Analgesics
J. Galvez, R. Garcia-Domenech, J. Bernal and F. Garcia-March
An.Real Acad. Farm., 57 , 533-546 (1991)

Use of Molecular Connectivity in the Design of Antiviral Drugs.
R. Soler, M.C. Sipan, R. Garcia and J. Galvez
An.Real Acad. Farm., 58 , 31-47 (1991)

Molecular Design and Pharmacological assays on Two New Analgesic Compounds
R. Garcia-Domenech, F. Garcia-March, J. Galvez, G. Anton, R. Cercos, R. Soler and J.V. de Julian
Ars Pharmaceutica, XXXIII , 1099-1103 (1992)

Molecular Topology: Its Role in the Design of New Drugs.
R. Garcia-Domenech and J. Galvez
Investigación y Ciencia (Scientific American, Spanish Edition), 2 (February) , 86-87 (1993)

Detection and Assays of New Compounds Active Against Herpes Simplex-I Virus.
C. Muñoz, V. de Julian, C. Gimeno, V.Catalan and J.Galvez.
Rev. Esp. Quimioter., 7 (3) , 279-280 (1994)

Charge Indexes. New Topological Descriptors
J. Galvez , R. Garcia-Domenech , M. Salabert , R. Soler
J. Chem. Inf. Comput. Sci., 34 , 520-525 (1994)

Pharmacological studies of the two new hypoglycaemic ...
G. Anton, R. Garcia-Domenech, F. Perez, E. Peris, F. Garcia-March, M. Salabert
Arzneim Forsch/Drug Res, 44(II),7 , 821-826 (1994)

Topological Approach to Analgesia
J. Galvez , R. Garcia-Domenech , J.V. de Julian-Ortiz, R. Soler
J. Chem. Inf. Comput. Sci., 34 , 1198-1203 (1994)

Topological Approach to Drug Design
J. Galvez , R. Garcia-Domenech , J.V. de Julian-Ortiz, R. Soler
J. Chem. Inf. Comput. Sci., 35 , 272-284 (1995)

A Simple Algoritm for the Distinction of Reaction Mechanisms ...
J. Galvez and R. Soler
J. Chem. Educ., 73 , 214-216 (1996)

Determination of the dissociation constant...
R. Garcia-Domenech , J.V. de Julian-Ortiz, G.M. Anton and J. Galvez
J. Chem. Educ., 73 , 792-793 (1996)

Prediction of Chromatographic Properties for a Group of Natural...
F.J. Garcia-March , G.M. Anton , F. Perez-Gimenez et al
J. Chromatogr. A., 719 ,45-51 (1996)

Use of Topological Descriptors in Chromatographic Chiral Separations
J.V. de Julian-Ortiz , R. Garcia-Domenech, J. Galvez et al
J. Chromatogr. A., 719 ,37-44 (1996)

New Analgesics Designed by Molecular Topology
R. Garcia-Domenech, F.J. Garcia-March, R. Soler, J. Galvez, et al
Quant. Struct.-Act. Relat., 15 ,201-207 (1996)

New cytostatic agents obtained by molecular topology
J. Galvez, M.J. Gómez-Lechón, R. Garcia-Domenech and J.V. Castell
Bioorg & Med.Chem. Lett. , 6 ,2301-2306 (1996)

Pharmacological distribution diagrams: A tool for...
J. Galvez, R. Garcia-Domenech, C. de Gregorio, J.V. de Julian-Ortiz and L. Popa
J. Mol. Graphics , 14 ,272-276 (1996)

Molecular connectivity to find betablockers with low toxicity
R. Garcia-Domenech, C. de Gregorio, J.V. de Julian-Ortiz and J. Galvez
Bioorg & Med.Chem. Lett. , 7 ,567-572 (1997)

Pharmacological Studies of 1-(p-chlorophenyl)propanol and 2-(1-Hydroxy-3-butenyl)phenol: Two non-narcotic analgesics designed by Molecular Connectivity.
F. J. Garcia-Mach, R. Garcia-Domenech, J. Galvez, G. M. Anton, J.V. de Julian, R. Giner and M.C. Recio
J. Pharm. Pharmacol., 49 ,10-15 (1997)

New bronchodilators selected by molecular topology
I. Rios-Santamarina,R. Garcia-Domenech and J. Gálvez, J.Cortijo, P. Santamaria and E.Morcillo
Bioorg & Med.Chem. Lett. , 8 ,477-482 (1998)

On a topological interpretation of electronic and vibrational molecular energies
J. Galvez
J. Mol. Struc.(Theochem) ,429,255-264 (1998)

Antimicrobial activity characterization in a heterogeneous group of compounds
R. Garcia-Domenech and J.V. de Julian-Ortiz
J. Chem. Inf. Comput. Sci., 38(3) , 445-449 (1998)

New antifungals selected by molecular topology
L. Pastor, R. Garcia-Domenech and J. Galvez, S. Wolski and M.D. Garcia
Bioorg & Med.Chem. Lett. , 8 ,2577-2582 (1998)

Prediction of properties of chiral compounds by molecular topology
J.V. de Julian-Ortiz,C.de Gregorio Alapont,I. Rios-Santamarina,R. Garcia-Domenech and J. Galvez
J. Mol. Graph. Model. , 16(1) , 14-18 (1998)

Discovery of New Antimalarial Compounds by use of Molecular Connectivity Techniques
R. Gozalbes,J. Galvez, A. Moreno and R. Garcia-Domenech
J. Pharm. Pharmacol. , 51 , 111-117 (1999)

Molecular Search of New Active Drugs Against Toxoplasma Gondii
R. Gozalbes, J. Galvez, R. Garcia-Domenech and F. Derouin
SAR and QSAR in Environmental Research , 10 , 47-60 (1999)

Search for New Antihistaminic Compounds by Molecular Connectivity
E. Casaban Ros, G.M. Anton Fos, J. Galvez, M.J. Duart and R. Garcia-Domenech
Quant. Struct.-Act. Relat. , 18 , 35-42 (1999)

Virtual Combinatorial Syntheses and Computational Screening of New Potential Anti-Herpes Compounds
J.V. de Julian-Ortiz, J. Galvez, C. Muñoz, R. Garcia-Domenech and C. Gimeno
J. Med. Chem. , 42 , 3308-3314 (1999)

Application de la topologie moleculaire a la prediction de la viscosite liquide des composes organiques
R. Garcia-Domenech, A. Villanueva, J. Galvez et R. Gozalbes
J. Chim. Phys. , 96 ,1172-1185 (1999)

Prediction of Chromatohraphic Properties of Organophosphorus Insecticides by Molecular Connectivity
R. Gozalbes, J.V. de Julian-Ortiz, J. Galvez and R. Garcia-Domenech
Chromatographia, 51 ,331-337 (2000)

Use of molecular topology in the selection of new cytostatic drugs
J. Galvez, R. Garcia-Domenech, M.J. Gomez-Lechon and J.V. Castell
J. Mol. Strcu. (Theochem), 504 ,241-248 (2000)

Study of the Action of Flavonoids on Xanthine-Oxidase by Molecular Topology
A.M. Ponce, S.E. Blanco, A.S. Molina, R. Garcia-Domenech and J. Galvez
J. Chem. Inf. Comput. Sci., 40(4),1039-1045 (2000)

Indices of Differences of Path Lengths. Novel Topological Descriptors Derived from Electronic Interferences in Graphs
J. Galvez, R. Garcia-Domenech and C. de Gregorio-Alapont
J. Comput. Aided. Mol. Design ,14(7),679-687 (2000)

Anti-Toxoplasma Activities of 24 quinolones and Fluoroquinolones In Vitro: Prediction of Activity by Molecular Topology and Virtual Computational Techniques
R. Gozalbes, M. Brun-Pascaud, R. Garcia-Domenech, J. Galvez, P.M. Girard, J.P. Doucet and F. Derouin
Antimic. Agents and Chem. ,44(10),2771-2776 (2000)

Molecular Topology: A Useful Tool for the Search of New Antibacterial
C. de Gregorio-Alapont, R. Garcia-Domenech, J. Galvez, M.J.Ros, S. Wolski and M.D. Garcia
Bioorg. & Med. Chem. Letters. ,10,2033-2036 (2000)

Prediction of Quinolone Activity against Mycobacterium avium by Molecular Topology and Virtual Computational Screening
R. Gozalbes, M. Brun-Pascaud, R. Garcia-Domenech, J. Galvez, P.M. Girard, J.P. Doucet and F. Derouin
Antimic. Agents and Chem. ,44(10),2764-2770 (2000)

Getting Discriminant Functions of Antibacterial Activity from Physicochemical and Topological Parameters
R. Mishra, R. Garcia-Domenech and J. Galvez
J. Chem. Inf. Comput. Sci. ,41,387-393 (2001)

Some Relationships between Molecular Energy-Topology and Symmetry
J. Galvez,R. Garcia-Domenech and J.V. de Julian-Ortiz
Fundamentals of Molecular Similarity,Kuwer Academic/Plenum Publishers (Ed. R. Carbo-Dorca),11-31 (2001)

Optimization of a mathematical pattern for the prediction of antihistaminic activity
M.J. Duart, R. Garcia-Domenech, G.M. Anton-Fos and J. Galvez
J. Comput. Aid. Mol. Design,15,561-572 (2001)

Search of a Topological Pattern to Evaluate Toxicity of Heterogeneous Compounds
R. Garcia-Domenech, J.V. de Julian-Ortiz, M.J. Duart et al
SAR and QSAR in Envir. Res.,12,237-254 (2001)

Prediction of the Chemiluminiscent Behavior of Pharmaceuticals and Pesticides
L. Lahuerta, Y. Fuster, M. Duart, G.M. Anton, R.Garcia-Domenech, J. Galvez and M. Martinez
Anal. Chem.,73,4301-4306 (2001)

General topological patterns of known drugs
J. Galvez, R. Garcia-Domenech and J.V. de Julian-Ortiz
J. Mol. Graph. Model.,20 (1),84-94 (2001)

Use of molecular topology for the prediction of physicochemical, pharmacokinetic and toxicological properties of
a group of antihistaminic drugs
M.J. Duart, G.M. Antn-Fos, J.V. de Julián-Ortiz, R. Gozalbes, J. Galvez,R. Garcia-Domenech
International Journal of Pharmaceutics, 246 , 111-119, (2002)

Natural compounds with bronchodilator activity selected by molecular topology
I. Rios-Santamarina, R. Garcia-Domenech, J. Cortijo, P. Santamaria, E.J. Mordillo, J. Galvez.
Internet Electronic Journal of Molecular Design 1 , 70-79, (2002)

Predictiong antifungal activity: A computational screening using topological descriptors
R. Garcia-Domenech, A. Catala-Gregori, C. Calabuig, G.M. Anton-Fos, L. del Castillo, J. Galvez
Internet Electronic Journal of Molecular Design, 1 , 339-350, (2002)

QSAR by molecular topology of 2,4-dihydroxythiobenzanilides. A virtual screening approach to
optimize the antifungal activity
R. Garcia-Domenech, A. I. Catala,A. Garcia-Garcia, A. Soriano, V. Perez-Modejar and J. Galvez
Indian Journal of Chemistry B, 41B , 2376-2384 (2002)

Use of Molecular Topology For the Prediction of the Sedative Effect of a Group of Antihistaminic Drugs.
M.J. Duart, G.M. Anton-Fos, J. Galvez and R. Garcia-Domenech,
Chemistry: An Indian Journal , 1 , 67-75 (2003)

Predicción de la tensión superficial y la conductividad térmica de disolventes orgánicos mediante la topología molecular
R. Garcia -Domenech, R. Muñoz-Espi, G. Roda-Fonollosa, A. Villanueva-Montesinos y J. Galvez
Afinidad 504 , 161-168 (2003)

Prediction of Molecular Volume and Surface of Alkanes by Molecular Topology
J. Galvez
J. Chem. Inf. Comput. Sci. , 43 ,1231-1239 (2003)

Structural invariants for the prediction of relative toxicities of polychloro dibenzo-p-dioxins and dibenzofurans
J.M. Luco, J. Galvez, R.Garcia-Domenech and J.V. de Julian-Ortiz
Molecular Diversity , 8 ,331-342 (2004)

Definition of a novel atomic index for QSAR: the refractotopological state
R. Carrasco, J.A. Padron and J. Galvez
J. Pharm. Pharmaceu. Sci. , 7(1) ,19-26 (2004)

New Hipoglycaemic agents selected by molecular topology
C. Calabuig, G.M. Anton-Fos, J.Galvez and R Garcia-Domenech
Int. J. Pharmaceutics, ,278 ,111-118 (2004)

Getting new bronchodilator compounds from molecular topology
I. Rios-Santamarina, R. Garcia-Domenech, J. Galvez, J. Morcillo, P. Santamaria and J. Cortijo
Europ. J. Pharm. Sci., 22 ,271-277(2004)

New agents active against Mycobacterium avium complex selected by molecular topology: a virtual screening method
A. Garcia-Garcia, J. Galvez, J.V. DE Julian-Ortiz, R. Garcia-Domenech, C. Muñoz, R. Guna and R. Borras
J. Antimic. Chem., 53 ,65-73 (2004)

New Potential Antihistaminic Compounds. Virtual Combinatorial Chemistry, Computational Screening. Real Synthesis
and Pharmacological Evaluation
M.J. Duart, G.M. Anton-Fos, P.A. Aleman, J.B. Gay-Roig, M.E. Gonzalez Rosende, J. Galvez and R. Garcia-Domenech
J. Med. Chem. ,48 ,1260-1264 (2005)

Diseño y desarrollo de nuevos fármacos contra la malaria
J. Galvez, J.V. Julian-Ortiz and R. Garcia-Domenech.
Enf. Emerg 7(1) ,44-51 (2005)

Search of chemical scaffolds for novel antituberculosis agents.
A. Garcia-Garcia, J. Galvez , J.V. Julian-Ortiz, R. Garcia- Domenech ,C. Muñoz, R. Guna & R. Borras
J. Biomol. Screening , 10(3) ,206-214 (2005)

Predictability and prediction of lowest observed adverse effect levels in a structurally heterogeneous set of chemicals.
J.V. de Julian-Ortiz, R. Garcia-Domenech, J. Galvez and L. Pogliani
SAR and QSAR Env Res 15 ,263-272 (2005)

In vitro activity of linezolid, clarithromycin and moxifloxacin against clinical isolates of Mycobacterium kansasii.
R. Guna,C. Muñoz ,V. Dominguez,A. Garcia-Garcia, J. Galvez, J.V. de Julian-Ortiz and R. Borras
J Antimic. Chemother. , 55 ,50-53 (2005)

Application of Molecular Topology to the Prediction of Potency and Selection of Novel Insecticides Active
against Malaria Vectors.
J. Galvez, J.V. Julian-Ortiz and R. Garcia-Domenech
J. Mol. Struct. (Theochem) , 727 ,107-113 (2005)

Assigning wave functions to graphs: A way to introduce novel topological indices.
J. Galvez, R. Garcia-Domenech & J.V. Julian-Ortiz
MATCH ,56(3) ,509-518 (2006)

Identification of New Antimalarial Drugs by Linear Discriminant Analysis and Topological Virtual Screening
N. Mahmoudi, J.V. de Julian-Ortiz, L. Ciceron, J. Galvez, D. Mazier, M. Danis, F. Derouin & R. Garcia-Domenech
J. Antimic. Chem ,57 ,489-497 (2006)

Application of a Mathematical Topological Pattern of Antihistaminic Activity for the Selection of New Drug
Candidates and Pharmacology Assays
M.J. Duart, R. Garcia-Domenech, J. Galvez, P.A. Aleman, R.V. Martin-Algarra & G.M. Anton-Fos
J. Med. Chem. ,49 ,3667-3673 (2006)

Computational Methods in Developing Quantitative Structure-Activity Relationships (QSAR): A Review
A. Dudek, T. Arodz and J. Galvez
Combinat. Chem & High Throughput Scren.,3 ,213-228 (2006)

Topological Virtual Screening and Pharmacological Test of Novel Cytostatic Drugs
M.T. Llacer, J. Galvez, R. Garcia-Domenech, M.J. Gomez-Lechon; C. Mas Arcas and J.V. Julian-Ortiz
Internet Electron. J. Mol. Des.,5 ,306-319 (2006)

True prediction of lowest observed adverse effect levels
R. García-Domenech, J.V. de Julián-Ortiz, E. Besalú
Molecular Diversity 10,159-168 (2006)

Improving the local vertex invariants in alkane graphs through a standard molecular orbital approach
J. Galvez and R. García-Domenech
Chemical Physics Letters 449, 249-254 (2007)

Prediction of acute toxicity of organophosphorus pesticides using topological indices
R. García-Domenech, P. Alarcón-Elbal, G. Bolas, R. Bueno-Marí, F.A. Chordá-Olmos, S.A. Delacour, M.C. Mouriño, A. Vidal and J. Galvez
SAR and QSAR in Environmental Research 18(7-8),745-755 (2007)

Nuevas estrategias para el diseño de antivirales
J. Galvez
Los virus y nosotros. Fundación Valenciana de Estudios Avanzados, DL: V-3751-2007 (2007)

A novel quinoline, MT477: Suppresses cell signalling through Ras molecular pathway, inhibits PKC activity,
and demonstrates in vivo anti-tumor activity against human carcinoma cell lines
P. Jasinski, B. Welsh , J. Galvez, D. Land, P. Zwolak, L. Ghandi, K. Terai & A. Z. Dudek
Investigational New Drugs 26,223-232 (2008)

Some New Trends in Chemical Graph Theory
R. García-Domenech, J. Gálvez, J. V. de Julián-Ortiz, and L. Pogliani
Chemical  Reviews  108,1127-1169 (2008)

Application of molecular topology to the prediction of the antimalarial activity of a group of uracil-based acyclic and deoxyuridine compounds
R. García-Domenech, W.Lopez-Peña, Y.Sanchez-Perdomo, J.R.Sanders, M.M.Sierra-Araujo, C.Zapata and J. Gálvez.
Int. J. Pharm 363,78-84 (2008)

New Active Drugs against Liver Stages of Plasmodium Predicted by Molecular Topology
N. Mahmoudi, R. García-Domenech, J. Galvez, K. Farhati, J.F. Franetich, R. Sauerwein, L. Hannoun, F. Derouin, M. Danis and D. Mazier.
Antimic. Agents and Chem. ,52(4),1215-1220 (2008)

Application of molecular topology for the prediction of the toxicity of organic chemicals to Chlorella vulgaris
R. García-Domenech, A. Villanueva and J. Galvez
Organic Chemistry : An Indian Journal  4 , 9-11  (2008)

Application of molecular topology to predict the inhibition of Trypanosoma cruzi cruzain by thiosemicarbazones
R. Garcia-Domenech, L. Barbosa, M.  Lacarra, M.  Salazar and  J. Galvez
Internet Electronic Journal of Molecular Design 7(12), 260-272 (2008)

A review on molecular topology: Applying graph theory to drug discovery and design
J. M. Amigo, J. Galvez and, V. M. Villar
Naturwissenschaften. 96, 749-761 (2009)

Application of molecular topology to the prediction of mosquito repellents of a group of terpenoid compounds
R. Garcia-Domenech, J. Aguilera, A. El Moncef, S. Pocovi and J.  Galvez
Molecular Diversity 14(2), 321-329 (2010)

Application of Molecular Topology to the Search of Novel NSAIDs: Experimental Validation of Activity
M. Galvez-Llompart, R. M. Giner, M. C. Recio, S. Candeletti and R. Garcia-Domenech
Letters in Drug Design & Discovery, [BSP/LDDD/E-Pub/00064]  (2010)

MT103 inhibits tumor growth with minimal toxicity in murine model of  lung carcinoma via induction of apoptosis
P. Jasinski, P. Zwolak, R. Isaksson , V. Bodempudi,  K. Terai, J. Galvez, D. Land and A.Z. Dudek
Invest New Drugs, DOI 10.1007/s10637-010-9432-4 (2010)

Application of molecular topology for the prediction of the reaction times and yields under solvent-free conditions
J.  Galvez, M. Galvez-Llompart and R. García-Domenech
Green Chem., DOI: 10.1039/b926047a (2010)

On the Contribution of Molecular Topology to Drug Design and Discovery
J.  Galvez and R. García-Domenech
Current Computer-Aided Drug Design, 6, 252-268 (2010)

Molecular topology in QSAR and drug design studies
J.  Galvez and R. García-Domenech
QSPR-QSAR Studies on Desired Properties for Drug Design : ISBN: 978-81-308-0404-0. Editor: Eduardo A. Castro (2010)

Application of Molecular Topology to the Prediction of Water Quality Indices of Alkylphenol Pollutants
J. Galvez, M. Parreño, J. Pla, J. Sanchez, M. Gálvez-Llompart, S. Navarro and R. García-Domenech
Int. J. Chemoinf. and Chem. Engin. , 1(1), 1-11, January-March (2011)

Application of molecular topology for the prediction of reaction yields and anti-inflammatory activity of heterocyclic amidine derivatives
J. Pla-Franco, M. Galvez-Llompart, J. Gálvez, R. García-Domenech
Int. J. Mol. Sci. , 12, doi:10.3390/ijms120x000x (2011)


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