Search

Categories

Biological and Medicinal Chemistry

(2)

Physical Chemistry

(2)

Theoretical and Computational Chemistry

(3)

Content Types

Working Paper

(3)

Published Date

Last 3 years

(3)

Last 12 months

(1)

Keywords

free energy calculations

Authors

3 results in Keywords: free energy calculations

Theoretical and Computational Chemistry

Chemical Space Exploration with Active Learning and Alchemical Free Energies

Yuriy Khalak, Gary Tresadern, David F. Hahn, Bert L. de Groot, Vytautas Gapsys

Version 1 posted 13 July 2022

587

Downloads

Theoretical and Computational Chemistry

Accelerating Fragment Based Drug Discovery using Grand Canonical Nonequilibrium Candidate Monte Carlo

William Poole, Marley Samways, Davide Branduardi, Richard Taylor, Marcel Verdonk, Jonathan Essex

Version 1 posted 30 September 2024

548

Downloads

Biological and Medicinal Chemistry

Active learning guided drug design lead optimization based on relative binding free energy modeling

Filipp Gusev, Evgeny Gutkin, Maria G. Kurnikova, Olexandr Isayev

Version 1 posted 11 July 2022

2,482

Downloads

4

Citations