C&EN White Paper
Accelerating small-molecule drug discovery using free energy perturbation calculations
Brought to you by Cresset

Free energy perturbation (FEP) calculations are the gold standard for computationally assessing binding affinities of small molecules to their target proteins. In many cases, calculated binding affinities approach the accuracy of experimental measurements, and data from known molecules facilitate predictions for similar uncharacterized molecules. When used in drug discovery, FEP can expedite the search for more effective drug candidates.

A demonstration run using CDK9 inhibitors narrowed a large set of molecules down to a short list of promising candidates for laboratory testing. FEP calculations identified one previously unknown variant that showed even higher binding affinity than the "hit" molecule from which it was derived.

Key Objectives:
  • FEP calculations focus laboratory testing on the most promising candidates, reducing the time, monetary resources, and materials needed for drug discovery
  • FEP calculations can reveal previously undiscovered candidate molecules
  • Cresset’s Flare FEP offers a user-friendly platform for drug discovery

Brought to you by:
Please complete the form to download the white paper.
*By submitting this form, you agree to receive more information on related products and services from the American Chemical Society (ACS Publications) and its sponsor via email. ACS takes your privacy seriously. For more information, please see the ACS Privacy Policy.

Copyright © 2023 American Chemical Society | 1155 Sixteenth Street NW | Washington, DC 20036 | View our Privacy Policy