| The rise of deep learning in drug discovery H Chen, O Engkvist, Y Wang, M Olivecrona, T Blaschke Drug discovery today 23 (6), 1241-1250, 2018 | 1297 | 2018 |
| Molecular de-novo design through deep reinforcement learning M Olivecrona, T Blaschke, O Engkvist, H Chen Journal of cheminformatics 9 (1), 48, 2017 | 823 | 2017 |
| Application of Generative Autoencoder in De Novo Molecular Design T Blaschke, M Olivecrona, O Engkvist, J Bajorath, H Chen Molecular informatics 37 (1-2), 1700123, 2018 | 351 | 2018 |
| Molecular representations in AI-driven drug discovery: a review and practical guide L David, A Thakkar, R Mercado, O Engkvist Journal of Cheminformatics 12 (1), 1-22, 2020 | 217 | 2020 |
| Accurate intermolecular potentials obtained from molecular wave functions: Bridging the gap between quantum chemistry and molecular simulations O Engkvist, PO Ĺstrand, G Karlström Chemical Reviews 100 (11), 4087-4108, 2000 | 210 | 2000 |
| A de novo molecular generation method using latent vector based generative adversarial network O Prykhodko, SV Johansson, P Kotsias, J Arús-Pous, EJ Bjerrum, ... Journal of Cheminformatics 11 (74), 2019 | 202 | 2019 |
| Randomized SMILES strings improve the quality of molecular generative models J Arús-Pous, SV Johansson, O Prykhodko, EJ Bjerrum, C Tyrchan, ... Journal of cheminformatics 11 (1), 1-13, 2019 | 191 | 2019 |
| Structure and vibrational dynamics of the benzene dimer V Špirko, O Engkvist, P Soldán, HL Selzle, EW Schlag, P Hobza The Journal of chemical physics 111 (2), 572-582, 1999 | 171 | 1999 |
| Characterization of a conserved structural determinant controlling protein kinase sensitivity to selective inhibitors S Blencke, B Zech, O Engkvist, Z Greff, L Őrfi, Z Horváth, G Kéri, A Ullrich, ... Chemistry & biology 11 (5), 691-701, 2004 | 167 | 2004 |
| On the integration of in silico drug design methods for drug repurposing E March-Vila, L Pinzi, N Sturm, A Tinivella, O Engkvist, H Chen, G Rastelli Frontiers in pharmacology, 298, 2017 | 166 | 2017 |
| REINVENT 2.0: an AI tool for de novo drug design T Blaschke, J Arús-Pous, H Chen, C Margreitter, C Tyrchan, O Engkvist, ... Journal of chemical information and modeling 60 (12), 5918-5922, 2020 | 157 | 2020 |
| ExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomics J Sun, N Jeliazkova, V Chupakhin, JF Golib-Dzib, O Engkvist, L Carlsson, ... Journal of cheminformatics 9, 1-9, 2017 | 152 | 2017 |
| Computational prediction of chemical reactions: current status and outlook O Engkvist, PO Norrby, N Selmi, Y Lam, Z Peng, EC Sherer, W Amberg, ... Drug discovery today 23 (6), 1203-1218, 2018 | 149 | 2018 |
| AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning S Genheden, A Thakkar, V Chadimová, JL Reymond, O Engkvist, ... Journal of cheminformatics 12 (1), 70, 2020 | 134 | 2020 |
| Exploring the GDB-13 chemical space using deep generative models J Arús-Pous, T Blaschke, S Ulander, JL Reymond, H Chen, O Engkvist Journal of cheminformatics 11 (1), 20, 2019 | 134 | 2019 |
| Direct steering of de novo molecular generation with descriptor conditional recurrent neural networks PC Kotsias, J Arús-Pous, H Chen, O Engkvist, C Tyrchan, EJ Bjerrum Nature Machine Intelligence 2 (5), 254-265, 2020 | 131 | 2020 |
| Current and future roles of artificial intelligence in medicinal chemistry synthesis TJ Struble, JC Alvarez, SP Brown, M Chytil, J Cisar, RL DesJarlais, ... Journal of medicinal chemistry 63 (16), 8667-8682, 2020 | 129 | 2020 |
| Uracil dimer: potential energy and free energy surfaces. Ab initio beyond Hartree− Fock and empirical potential studies M Kratochvíl, O Engkvist, J Šponer, P Jungwirth, P Hobza The Journal of Physical Chemistry A 102 (35), 6921-6926, 1998 | 122 | 1998 |
| BIGCHEM: challenges and opportunities for big data analysis in chemistry IV Tetko, O Engkvist, U Koch, JL Reymond, H Chen Molecular informatics 35 (11-12), 615-621, 2016 | 119 | 2016 |
| Target prediction utilising negative bioactivity data covering large chemical space LH Mervin, AM Afzal, G Drakakis, R Lewis, O Engkvist, A Bender Journal of cheminformatics 7, 1-16, 2015 | 118 | 2015 |
Hongming ChenBioland LaboratoryVerified email at grmh-gdl.cn
