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.