Report

Teaser, summary, work performed and final results

Periodic Reporting for period 1 - FRAGMENT2DRUG (Jigsaw puzzles at atomic resolution: Computational design of GPCR drugs from fragments)

Teaser

The objective of this project is to develop a computational platform for fragment-based lead discovery, with the vision to transform the early drug discovery process for G protein-coupled receptors (GPCRs). Predictions based on atomic-level GPCR models, combined with extensive...

Summary

The objective of this project is to develop a computational platform for fragment-based lead discovery, with the vision to transform the early drug discovery process for G protein-coupled receptors (GPCRs). Predictions based on atomic-level GPCR models, combined with extensive experimental testing, will enable discovery of fragment ligands and optimization of these to potent leads. Fragment-based design of ligands to GPCRs will identify lead candidates tailored for development of novel drug classes against diseases.

Work performed

Results achieved in period 1: We have developed computational techniques to design drug candidates using fragment-based approaches and are currently testing predictions experimentally for several therapeutically interesting GPCRs.

Final results

Results achieved in period 1: We now have algorithms to rapidly evaluate the potency of millions of molecules at GPCRs using a structure-based approach, giving us the possibility to search large databases of compounds for potential drug candidates.