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.

Dear colleagues, collaborators, and friends,

After more than 30 years of shared endeavours, in which we have grown personally and professionally, and with our emotions on the surface, we announce the closure of our company. We have travelled together through ups and downs, celebrated successes and overcome challenges as a team.

We extend our deepest gratitude to each of you for your dedication, passion, and commitment to a shared goal: discovering new treatments for the benefit and well-being of patients.

As we bid farewell, let’s cherish the memories we’ve created, the bonds we’ve formed, and the impact we’ve made together. Though our paths may diverge, the spirit of collaboration and camaraderie that defines our community will always endure.

We leave proud of the work accomplished and thank you for being an integral part of our journey, wishing you success in all your future challenges.

With heartfelt appreciation,

Welab’s team

We are proud to announce that Welab is partner of this new EU funded project.

In collaboration with 12 partners from 6 countries, Welab Barcelona is establishing the Antivirus Pandemic Preparedness EuropeAn pLatform (APPEAL), a European research initiative aimed at enhancing preparedness for future pandemics. This EU funded collaboration will establish a comprehensive program for the development of broad-spectrum antiviral drugs within a five year time frame ensuring drug affordability and accessibility to low income countries.
Link to the press release: https://lnkd.in/d-jmV2CS