Search

Categories

Biological and Medicinal Chemistry

(1)

Theoretical and Computational Chemistry

(2)

Content Types

Working Paper

(2)

Published Date

Last 3 years

(2)

Keywords

computational alchemy

Authors

2 results in Keywords: computational alchemy

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

519

Downloads

Biological and Medicinal Chemistry

Automated relative binding free energy calculations: from SMILES to ΔΔG

Harry Moore, Christian Margreitter, Jon Paul Janet, Ola Engkvist, Bert de Groot, Vytautas Gapsys

Version 1 posted 25 August 2022

1,275

Downloads