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

Bradley Sherborne; Veerabahu Shanmugasundaram; Alan C Cheng; Clara D Christ; Renee L DesJarlais; Jose S Duca; Richard A Lewis; Deborah A Loughney; Eric S Manas; Georgia B McGaughey; Catherine E Peishoff; Herman van Vlijmen

doi:10.1007/s10822-016-9996-y

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

J Comput Aided Mol Des. 2016 Dec;30(12):1139-1141. doi: 10.1007/s10822-016-9996-y. Epub 2016 Dec 24.

Affiliations

¹ Modeling and Informatics, Merck & Co., Inc., 2000 Galloping Hill Road, Kenilworth, NJ, 07033, USA. brad.sherborne@merck.com.
² Discovery Sciences, Pfizer Worldwide Research & Development, 300 Eastern Point Road, Groton, CT, 06340, USA.
³ Amgen Inc., 1120 Veterans Blvd., South San Francisco, CA, 94080, USA.
⁴ Drug Discovery, BAYER Pharma AG, Muellerstrasse 178, 13353, Berlin, Germany.
⁵ Janssen Research & Development LLC, Welsh & McKean Roads, 41-4124, Spring House, PA, 19477, USA.
⁶ Computer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for BioMedical Research, 100 Technology Square, Cambridge, MA, 02139, USA.
⁷ Novartis Pharma Ag, 4002, Basel, Switzerland.
⁸ Bristol-Myers Squibb Company, PO Box 4000, Princeton, NJ, 08540, USA.
⁹ Computational and Modeling Sciences, GlaxoSmithKline, 1250 South Collegeville Road, Collegeville, PA, 19426, USA.
¹⁰ Modeling & Informatics, Vertex Pharmaceuticals Inc., 50 Northern Ave, Boston, MA, 02210, USA.
¹¹ Janssen Research & Development, Turnhoutseweg 30, 2340, Beerse, Belgium.

PMID: 28013427
DOI: 10.1007/s10822-016-9996-y

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.

Publication types

Congress

MeSH terms

Drug Design
Drug Discovery / methods*
Drug Industry
Humans
Molecular Structure
Pharmaceutical Preparations / chemistry*
Software
Structure-Activity Relationship
Thermodynamics

Substances

Pharmaceutical Preparations