Collaborating to improve the use of free-energy and other quantitative methods in drug discovery
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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.
KeywordsFEP Structure-based design QSBD Software Review
- 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.D3R website at https://drugdesigndata.org/