An exploration strategy improves the diversity of de novo ligands using deep reinforcement learning: a case for the adenosine A2A receptor

Por Xuhan Liu, Kai Ye, Herman W. T. van Vlijmen, Adriaan P. IJzerman, Gerard J. P. van Westen
Publicado em 2019-05-01

Significantly improved HIV inhibitor efficacy prediction employing proteochemometric models generated from antivirogram data.

Por Gerard J P van Westen, Alwin Hendriks, Jörg K Wegner, Adriaan P Ijzerman, Herman W T van Vlijmen, Andreas Bender
Publicado em 2013-01-01

Predicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation

Por Eelke B. Lenselink, Julien Louvel, Anna F. Forti, Jacobus P. D. van Veldhoven, Henk de Vries, Thea Mulder-Krieger, Fiona M. McRobb, Ana Negri, Joseph Goose, Robert Abel, Herman W. T. van Vlijmen, Lingle Wang, Edward Harder, Woody Sherman, Adriaan P. IJzerman, Thijs Beuming
Publicado em 2016-08-01