Key Goals 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 worldwide. 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 compounds.

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.

·        Develop of new drug discovery software Applications.

·        2D, 3D database searching.

·        Selection/Identification of New Lead Compounds.

·        Rational (computer-aided) drug and Molecular design.
Computational (Virtual and in silico) screening.

·        Structure and Ligand-Based screening.

·       Modeling 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.

·        Generation of Pharmacophore Models (Pharmacophore modelling) for the Design of New Bio-Active Compounds.

·        Lead Optimization

·        Design of protein-family based compound libraries

·        Molecular Modelling.

·        Proteins and Nucleic Acids Classification.

·        Protein-Function Prediction

·        Macromolecule-Drug Interactions.

·        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 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.