Implications of Additivity and Nonadditivity for Machine Learning and Deep Learning Models in Drug Design

por Kwapien, Karolina, Nittinger, Eva, He, Jiazhen, Margreitter, Christian, Voronov, Alexey, Tyrchan, Christian
Publicado 2022

Human-in-the-loop assisted de novo molecular design

por Sundin, Iiris, Voronov, Alexey, Xiao, Haoping, Papadopoulos, Kostas, Bjerrum, Esben Jannik, Heinonen, Markus, Patronov, Atanas, Kaski, Samuel, Engkvist, Ola
Publicado 2022

DockStream: a docking wrapper to enhance de novo molecular design

por Guo, Jeff, Janet, Jon Paul, Bauer, Matthias R., Nittinger, Eva, Giblin, Kathryn A., Papadopoulos, Kostas, Voronov, Alexey, Patronov, Atanas, Engkvist, Ola, Margreitter, Christian
Publicado 2021