Advertisement

Journal of Computer-Aided Molecular Design

, Volume 30, Issue 12, pp 1139–1141 | Cite as

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

  • Bradley SherborneEmail author
  • 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
PERSPECTIVE

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.

Keywords

FEP Structure-based design QSBD Software Review 

References

  1. 1.
    Bash PA, Singh UC, Brown FK, Langridge R, Kollman PA (1987) Science 235(4788):574–576CrossRefGoogle Scholar
  2. 2.
    Wang L, Wu Y, Deng Y, Kim B, Pierce L, Krilov G, Lupyan D, Robinson S, Dahlgren MK, Greenwood J, Romero DL, Masse C, Knight JL, Steinbrecher T, Beuming T, Damm W, Harder E, Sherman W, Brewer M, Wester R, Murcko M, Fye L, Farid R, Lin T, Mobley DL, Jorgensen WL, Berne BJ, Freisner RA, Abel R (2015) J Am Chem Soc 137(7):2695–2703CrossRefGoogle Scholar
  3. 3.
  4. 4.

Copyright information

© Springer International Publishing Switzerland 2016

Authors and Affiliations

  • Bradley Sherborne
    • 1
    Email author
  • Veerabahu Shanmugasundaram
    • 2
  • Alan C. Cheng
    • 3
  • Clara D. Christ
    • 4
  • Renee L. DesJarlais
    • 5
  • Jose S. Duca
    • 6
  • Richard A. Lewis
    • 7
  • Deborah A. Loughney
    • 8
  • Eric S. Manas
    • 9
  • Georgia B. McGaughey
    • 10
  • Catherine E. Peishoff
    • 11
  • Herman van Vlijmen
    • 11
  1. 1.Modeling and InformaticsMerck & Co., Inc.KenilworthUSA
  2. 2.Discovery SciencesPfizer Worldwide Research & DevelopmentGrotonUSA
  3. 3.Amgen Inc.South San FranciscoUSA
  4. 4.Drug DiscoveryBAYER Pharma AGBerlinGermany
  5. 5.Janssen Research & Development LLCSpring HouseUSA
  6. 6.Computer-Aided Drug Discovery, Global Discovery ChemistryNovartis Institutes for BioMedical ResearchCambridgeUSA
  7. 7.Novartis Pharma AgBaselSwitzerland
  8. 8.Bristol-Myers Squibb CompanyPrincetonUSA
  9. 9.Computational and Modeling SciencesGlaxoSmithKlineCollegevilleUSA
  10. 10.Modeling & InformaticsVertex Pharmaceuticals Inc.BostonUSA
  11. 11.Janssen Research & DevelopmentBeerseBelgium

Personalised recommendations