SMILES-based deep generative scaffold decorator for de-novo drug design. - Josep Arús-Pous; Atanas Patronov; Esben Jannik Bjerrum; Christian Tyrchan; Jean-Louis Reymond; Hongming Chen 001; Ola Engkvist (J. Cheminformatics, 2020)

REINVENT 2.0: An AI Tool for De Novo Drug Design. - Thomas Blaschke; Josep Arús-Pous; Hongming Chen 001; Christian Margreitter; Christian Tyrchan; Ola Engkvist; Kostas Papadopoulos; Atanas Patronov (J. Chem. Inf. Model., 2020)

DockStream: a docking wrapper to enhance de novo molecular design. - Jeff Guo; Jon Paul Janet; Matthias R. Bauer; Eva Nittinger; Kathryn A. Giblin; Kostas Papadopoulos; Alexey Voronov; Atanas Patronov; Ola Engkvist; Christian Margreitter (J. Cheminformatics, 2021)

Transformer-based molecular optimization beyond matched molecular pairs. - Jiazhen He; Eva Nittinger; Christian Tyrchan; Werngard Czechtizky; Atanas Patronov; Esben Jannik Bjerrum; Ola Engkvist (J. Cheminformatics, 2022)

Human-in-the-loop assisted de novo molecular design. - Iiris Sundin; Alexey Voronov; Haoping Xiao; Kostas Papadopoulos; Esben Jannik Bjerrum; Markus Heinonen; Atanas Patronov; Samuel Kaski; Ola Engkvist (J. Cheminformatics, 2022)

LibINVENT: Reaction-based Generative Scaffold Decoration for in Silico Library Design. - Vendy Fialková; Jiaxi Zhao; Kostas Papadopoulos; Ola Engkvist; Esben Jannik Bjerrum; Thierry Kogej; Atanas Patronov (J. Chem. Inf. Model., 2022)

Structure-Aware Multimodal Deep Learning for Drug-Protein Interaction Prediction. - Penglei Wang; Shuangjia Zheng; Yize Jiang; Chengtao Li; Junhong Liu; Chang Wen; Atanas Patronov; Dahong Qian; Hongming Chen 001; Yuedong Yang (J. Chem. Inf. Model., 2022)

Improving de novo molecular design with curriculum learning. - Jeff Guo; Vendy Fialková; Juan Diego Arango; Christian Margreitter; Jon Paul Janet; Kostas Papadopoulos; Ola Engkvist; Atanas Patronov (Nat. Mach. Intell., 2022)

Author Correction: Improving de novo molecular design with curriculum learning. - Jeff Guo; Vendy Fialková; Juan Diego Arango; Christian Margreitter; Jon Paul Janet; Kostas Papadopoulos; Ola Engkvist; Atanas Patronov (Nat. Mach. Intell., 2022)

Icolos: a workflow manager for structure-based post-processing of de novo generated small molecules. - J. Harry Moore; Matthias R. Bauer; Jeff Guo; Atanas Patronov; Ola Engkvist; Christian Margreitter (Bioinform., 2022)

PepINVENT: Generative peptide design beyond the natural amino acids. - Gökçe Geylan; Jon Paul Janet; Alessandro Tibo; Jiazhen He; Atanas Patronov; Mikhail Kabeshov; Florian David; Werngard Czechtizky; Ola Engkvist; Leonardo De Maria (CoRR, 2024)