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Collaborating to improve the use of free-energy and other quantitative methods in drug discovery

Lewis, Richard and Duca, Jose and Sherbourne, Brad and Manas, Eric and Christ, Clara and Shanmugasundaram, Veer and Cheng, Alan and DesJarlais, Renee and McGaughey, Georgia and van Vlijmen, Herman (2016) Collaborating to improve the use of free-energy and other quantitative methods in drug discovery. Journal of Computer-Aided Molecular Design, 30 (12). pp. 1139-1141. ISSN 15734951

Abstract

In May and August, 2016, several pharmaceutical companies convened to discuss and compare experiences with Free Energy Perturbation (FEP). This unusual synchronization of interest was prompted by Schrödinger’s FEP+ implementation and offered the opportunity to share fresh studies with FEP and enable broader discussions on the topic. This article summarizes key conclusions of the meetings, including a path forward of actions for this group to aid the accelerated evaluation, application and development of free energy and related quantitative, structure-based design methods.

Item Type: Article
Keywords: FEP QSBD Review Software Structure-based design
Date Deposited: 12 Apr 2017 00:45
Last Modified: 25 Jan 2019 00:45
URI: https://oak.novartis.com/id/eprint/31082

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