title: Collaborating to improve the use of free-energy and other quantitative methods in drug discovery.
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.
authors.affiliation: Modeling and Informatics, Merck & Co., Inc., 2000 Galloping Hill Road, Kenilworth, NJ, 07033, USA. brad.sherborne@merck.com.
authors.forename: Bradley
authors.initials: B
authors.lastname: Sherborne
authors.affiliation: Discovery Sciences, Pfizer Worldwide Research & Development, 300 Eastern Point Road, Groton, CT, 06340, USA.
authors.forename: Veerabahu
authors.initials: V
authors.lastname: Shanmugasundaram
authors.affiliation: Amgen Inc., 1120 Veterans Blvd., South San Francisco, CA, 94080, USA.
authors.forename: Alan C
authors.initials: AC
authors.lastname: Cheng
authors.affiliation: Drug Discovery, BAYER Pharma AG, Muellerstrasse 178, 13353, Berlin, Germany.
authors.forename: Clara D
authors.initials: CD
authors.lastname: Christ
authors.affiliation: Janssen Research & Development LLC, Welsh & McKean Roads, 41-4124, Spring House, PA, 19477, USA.
authors.forename: Renee L
authors.initials: RL
authors.lastname: DesJarlais
authors.affiliation: Computer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for BioMedical Research, 100 Technology Square, Cambridge, MA, 02139, USA.
authors.forename: Jose S
authors.initials: JS
authors.lastname: Duca
authors.affiliation: Novartis Pharma Ag, 4002, Basel, Switzerland.
authors.forename: Richard A
authors.initials: RA
authors.lastname: Lewis
authors.affiliation: Bristol-Myers Squibb Company, PO Box 4000, Princeton, NJ, 08540, USA.
authors.forename: Deborah A
authors.initials: DA
authors.lastname: Loughney
authors.affiliation: Computational and Modeling Sciences, GlaxoSmithKline, 1250 South Collegeville Road, Collegeville, PA, 19426, USA.
authors.forename: Eric S
authors.initials: ES
authors.lastname: Manas
authors.affiliation: Modeling & Informatics, Vertex Pharmaceuticals Inc., 50 Northern Ave, Boston, MA, 02210, USA.
authors.forename: Georgia B
authors.initials: GB
authors.lastname: McGaughey
authors.affiliation: Janssen Research & Development, Turnhoutseweg 30, 2340, Beerse, Belgium.
authors.forename: Catherine E
authors.initials: CE
authors.lastname: Peishoff
authors.affiliation: Janssen Research & Development, Turnhoutseweg 30, 2340, Beerse, Belgium.
authors.forename: Herman
authors.initials: H
authors.lastname: van Vlijmen
mesh_terms: D015195:Drug Design; D055808:Drug Discovery / Q000379:methods*; D004345:Drug Industry; D006801:Humans; D015394:Molecular Structure; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D012984:Software; D013329:Structure-Activity Relationship; D013816:Thermodynamics
chemical_list: D004364:Pharmaceutical Preparations