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

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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.

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Authors and Affiliations

  1. Modeling and Informatics, Merck & Co., Inc., 2000 Galloping Hill Road, Kenilworth, NJ, 07033, USA

    Bradley Sherborne

  2. Discovery Sciences, Pfizer Worldwide Research & Development, 300 Eastern Point Road, Groton, CT, 06340, USA

    Veerabahu Shanmugasundaram

  3. Amgen Inc., 1120 Veterans Blvd., South San Francisco, CA, 94080, USA

    Alan C. Cheng

  4. Drug Discovery, BAYER Pharma AG, Muellerstrasse 178, 13353, Berlin, Germany

    Clara D. Christ

  5. Janssen Research & Development LLC, Welsh & McKean Roads, 41-4124, Spring House, PA, 19477, USA

    Renee L. DesJarlais

  6. Computer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for BioMedical Research, 100 Technology Square, Cambridge, MA, 02139, USA

    Jose S. Duca

  7. Novartis Pharma Ag, 4002, Basel, Switzerland

    Richard A. Lewis

  8. Bristol-Myers Squibb Company, PO Box 4000, Princeton, NJ, 08540, USA

    Deborah A. Loughney

  9. Computational and Modeling Sciences, GlaxoSmithKline, 1250 South Collegeville Road, Collegeville, PA, 19426, USA

    Eric S. Manas

  10. Modeling & Informatics, Vertex Pharmaceuticals Inc., 50 Northern Ave, Boston, MA, 02210, USA

    Georgia B. McGaughey

  11. Janssen Research & Development, Turnhoutseweg 30, 2340, Beerse, Belgium

    Catherine E. Peishoff & Herman van Vlijmen

Authors
  1. Bradley Sherborne
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  2. Veerabahu Shanmugasundaram
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  3. Alan C. Cheng
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  4. Clara D. Christ
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  5. Renee L. DesJarlais
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  6. Jose S. Duca
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  7. Richard A. Lewis
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  8. Deborah A. Loughney
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  9. Eric S. Manas
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  10. Georgia B. McGaughey
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  11. Catherine E. Peishoff
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  12. Herman van Vlijmen
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Corresponding author

Correspondence to Bradley Sherborne.

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Sherborne, B., Shanmugasundaram, V., Cheng, A.C. et al. Collaborating to improve the use of free-energy and other quantitative methods in drug discovery. J Comput Aided Mol Des 30, 1139–1141 (2016). https://doi.org/10.1007/s10822-016-9996-y

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  • DOI: https://doi.org/10.1007/s10822-016-9996-y

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