Tuning Potential Functions to Host-Guest Binding Data.

ABSTRACT: Software to more rapidly and accurately predict protein-ligand binding affinities is of high interest for early-stage drug discovery, and physics-based methods are among the most widely used technologies for this purpose. The accuracy of these methods depends critically on the accuracy of the potential functions that they use. Potential functions are typically trained against a combination of quantum chemical and experimental data. However, although binding affinities are among the most important quantities to predict, experimental binding affinities have not to date been integrated into the experimental data set used to train potential functions. In recent years, the use of host-guest complexes as simple and tractable models of binding thermodynamics has gained popularity due to their sma

SUBMITTER: Setiadi J 

PROVIDER: S-EPMC10838530 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature