Computer Aided Drug Design
Welab’s computational chemistry group is highly experienced in contributing to the different steps of the drug discovery and development process applying state-of-the-art computational methodologies.
Our expertise encompasses ligand based and target-structure based prediction techniques (QSAR, descriptor-based and pharmacophore modelling, docking and molecular dynamics simulations), combined with deep statistical knowledge, programming and data mining capabilities, strong organic chemistry background and a long trajectory of close collaboration with Medicinal Chemists.
We can deliver computational services for:
- In-silico screening of commercial chemical libraries for a particular target or targets or aiming for particular drug profiles.
- Similarity or diversity-based compound selections and chemical library comparisons; rational library design.
- Combinatorial Library enumeration.
- HTS analysis of experimental in-vitro results and SAR model building.
- Physico-chemical and ADME-tox predictions of compound collections.
- De-novo design of chemical structures with a required in-vitro activity.
- Scaffold replacement of non-proprietary hit structures to gain IP; ligands hybridization.
- Compound prioritization for experimental testing.
- In-silico binding profile prediction against a set of target models for drug repositioning or anticipation of side effects.
- Assistance in the hit and lead optimization of processes, contributing by activity and ADME-tox predictions checking for binding and good bioavailability and thus helping in the prioritization of new medicinal chemistry proposals.
- Binding site identification, docking and molecular dynamic simulations to identify key ligand receptor interactions.
- Homology modelling of proteins; study of structural effects of point mutations.
- Protein-protein docking and epitope analysis.
- Chemical and biological data management assistance to facilitate structure activity relationship studies and knowledge extraction.