Biological and Medicinal Chemistry

Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects

Abstract

Here we present an evaluation of the binding affinity prediction accuracy of the free energy calculation method FEP+ on internal active drug discovery projects and on a large new public benchmark set.

Content

Thumbnail image of manuscript.pdf
download asset manuscript.pdf 4 MB [opens in a new tab]

Supplementary material

Thumbnail image of supplementary.pdf
download asset supplementary.pdf 0.92 MB [opens in a new tab]
supplementary
Thumbnail image of tables.zip
download asset tables.zip 0.01 MB [opens in a new tab]
tables