Work

Accurate calculation of the absolute free energy of binding for drug molecules

Year: 2015

Type: article

Abstract: ) can be achieved in pseudo prospective approach. Bromodomains are epigenetic mark readers that recognize acetylation motifs and regulate gene transcription, and are currently being investigated as therapeutic targets for cancer and inflammation. The unprecedented accuracy offers the exciting prospect that the binding free energy of drug-like compounds can be predicted for pharmacologically relevant targets.

Source: Chemical Science

DOI: 10.1039/c5sc02678d

Authors: Matteo Aldeghi, Alexander Heifetz, Michael J. Bodkin, Stefan Knapp, Philip C. Biggin

Institutions: University of Oxford, Evotec (United Kingdom), Structural Genomics Consortium

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

Open Access status: diamond