WELAB BARCELONA
Computer Aided Drug Design and Knowledge Management
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 phamacophore 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 and Welabrary 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
• Physchem 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.