and Research Activities
Nowadays, Chem-Bio-informatics has become an independent discipline
by itself. For pharmaceutical research and development (R&D), this
discipline provides the tools for the identification/selection and
design/optimisation of compounds with improved drug (and/or
lead)-like qualities – often reducing the number of tested
compounds, compared with conventional trial-and-error methods.
Although pharmaceutical companies are highly motivated to reduce the
discovery-to-market time and cost, an increase in R&D dollars
dedicated to the business of discovering new therapeutics has not
resulted in a correspondingly increased number of successful drugs
on the market. Therefore, the development of novel a computational
method is currently required to deliver a system that significantly
reduces the time-to-market and R&D overheads, and increases the rate
at which novel chemical entities (NCEs) progress through the
pipeline. Such studies, if they are successfully implemented,
deliver substantial benefits and act as the bedrock for NCE
selection. In addition, computational drug
discovery plays a critical role in the intensive "wet-dry" cycle
that characterises modern drug design.
My primary interest
lies in the creation and application of novel computational tools to
augment the drug design process. We utilise structure and ligand-based
design technologies to rationally tailor small molecules for the
modulation of therapeutically relevant biological macromolecules –
enzymes and receptors. My ultimate goal is the development of innovative
scientific concepts to simultaneously optimise and design compounds
with respect to potency, selectivity, efficacy and ADMET properties.
That is to say, we are development a chem.-bio-informatic platform
for parallel studies of hit (and lead) instead of sequential
analysis of them.
I work closely together with several organic and
medicinal chemistry departments in
This collaboration allows me to test and validate novel chem-bio-informatics methods in real drug design application
scenarios and the molecular (drug) discovery of NCEs and drug-like
Fields of Research Interest
Definition and of Novel Computational Methods and Molecular
Descriptors (indices) for chem-bio-informatics investigations.
Exploring QSAR/QSPR/QSTR and drug
design (identification or optimization) with 2D (atom-based as well
as bond-based), 2,5 (Chiral) and 3D (Geometric and Topographic)
non-stochastic, stochastic and canonical TOMOCOMD-CARDD Descriptors.
of new drug discovery software Applications.
Selection/Identification of New Lead Compounds.
Rational (computer-aided) drug and Molecular design.
Computational (Virtual and
in silico) screening.
Structure and Ligand-Based screening.
of Physicochemical Properties of Organic Compounds (QSPR Studies).
Exploring QSTRs of Chemicals and Environmental Pollutants.
Early Pharmacokinetics (ADME) and Toxicity Prediction.
Exploring QSARs of Ligands acting
on Pharmacologically Relevant Targets of Contemporary Interest.
Characterization of Molecular Similarity.
Pharmacophore Models (Pharmacophore modelling)
for the Design of New Bio-Active Compounds.
protein-family based compound libraries
Proteins and Nucleic Acids Classification.
Folding Degree Description.
· Protein–Protein Interactions Studies
Integrating Wet-Lab and
in silico Discovery Techniques.
Other ‘Current’ Research Interest…
More recently, I am also
interested in the
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.
Drug(Molecular) Design, Cheminformatics, Bioinformatics,
Computational Chemistry, Biochemistry.
Descriptors, 3D-QSAR/QSPR, Docking, Molecular Modeling,
Computational (virtual and in silico) Screening.