Community Research and Development Information Service - CORDIS

FP7

Final Report - IFLPD (Incorporating flexibility into protein-ligand docking)

Project ID: 221208
Funded under: FP7-PEOPLE

Abstract

This is the final report of the IFLPD project, which is funded under the European Commission (EC) Seventh Framework Programme (FP7). The project aimed to find simple methods to introduce protein flexibility in small molecule docking, in the context of docking methods used in structure-based drug design (SBDD) during the early stages of drug development. IFLPD successfully exploited experimental conformational diversity, improved poor homology models of the binding pocket, performed worldwide modelling assessment on GPCR structure, and investigated protein-protein interactions. It focused on dealing efficiently with protein flexibility and understanding the dynamic effects of ligand binding, and dealt with ALIBERO, a new computational method that improves recognition of active compounds in distant homology models.

Finalising the ALIBERO software was a major milestone, which has since been used by many laboratories and pharmaceutical companies as a valuable tool for optimising homology models and X-ray structures.

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