End-Point Affinity Estimation of Galectin Ligands by Classical and Semiempirical Quantum Mechanical Potentials.

ABSTRACT: The use of quantum mechanical potentials in protein-ligand affinity prediction is becoming increasingly feasible with growing computational power. To move forward, validation of such potentials on real-world challenges is necessary. To this end, we have collated an extensive set of over a thousand galectin inhibitors with known affinities and docked them into galectin-3. The docked poses were then used to systematically evaluate several modern force fields and semiempirical quantum mechanical (SQM) methods up to the tight-binding level under consistent computational workflow. Implicit solvation models available with the tested methods were used to simulate solvation effects. Overall, the best methods in this study achieved a Pearson correlation of 0.7-0.8 between the computed and experimen

SUBMITTER: Choutka J 

PROVIDER: S-EPMC11776057 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature