| Generating focused molecule libraries for drug discovery with recurrent neural networks MHS Segler, T Kogej, C Tyrchan, MP Waller ACS central science 4 (1), 120-131, 2018 | 1614 | 2018 |
| Recent developments of the chemistry development kit (CDK)-an open-source java library for chemo-and bioinformatics C Steinbeck, C Hoppe, S Kuhn, M Floris, R Guha, EL Willighagen Current pharmaceutical design 12 (17), 2111-2120, 2006 | 577 | 2006 |
| 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 | 378 | 2020 |
| 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, 1-13, 2019 | 317 | 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 | 197 | 2020 |
| Structural and conformational determinants of macrocycle cell permeability B Over, P Matsson, C Tyrchan, P Artursson, BC Doak, MA Foley, ... Nature Chemical Biology 12 (12), 1065-1074, 2016 | 195 | 2016 |
| SMILES-based deep generative scaffold decorator for de-novo drug design J Arús-Pous, A Patronov, EJ Bjerrum, C Tyrchan, JL Reymond, H Chen, ... Journal of cheminformatics 12, 1-18, 2020 | 173 | 2020 |
| Matched molecular pair analysis in short: algorithms, applications and limitations C Tyrchan, E Evertsson Computational and structural biotechnology journal 15, 86-90, 2017 | 105 | 2017 |
| Molecular optimization by capturing chemist’s intuition using deep neural networks J He, H You, E Sandström, E Nittinger, EJ Bjerrum, C Tyrchan, ... Journal of cheminformatics 13, 1-17, 2021 | 100 | 2021 |
| Making every SAR point count: the development of Chemistry Connect for the large-scale integration of structure and bioactivity data S Muresan, P Petrov, C Southan, MJ Kjellberg, T Kogej, C Tyrchan, ... Drug Discovery Today 16 (23-24), 1019-1030, 2011 | 97 | 2011 |
| Structural analysis and prediction of protein mutant stability using distance and torsion potentials: role of secondary structure and solvent accessibility V Parthiban, MM Gromiha, C Hoppe, D Schomburg Proteins: Structure, Function, and Bioinformatics 66 (1), 41-52, 2007 | 82 | 2007 |
| Comparison of molecular fingerprint methods on the basis of biological profile data A Steffen, T Kogej, C Tyrchan, O Engkvist Journal of chemical information and modeling 49 (2), 338-347, 2009 | 74 | 2009 |
| Annotated chemical patent corpus: a gold standard for text mining SA Akhondi, AG Klenner, C Tyrchan, AK Manchala, K Boppana, D Lowe, ... PloS one 9 (9), e107477, 2014 | 73 | 2014 |
| Intramolecular hydrogen bond expectations in medicinal chemistry F Giordanetto, C Tyrchan, J Ulander ACS medicinal chemistry letters 8 (2), 139-142, 2017 | 72 | 2017 |
| Prediction of protein thermostability with a direction‐and distance‐dependent knowledge‐based potential C Hoppe, D Schomburg Protein Science 14 (10), 2682-2692, 2005 | 57 | 2005 |
| Impact of PROTAC linker plasticity on the solution conformations and dissociation of the ternary complex D Weerakoon, RJ Carbajo, L De Maria, C Tyrchan, H Zhao Journal of Chemical Information and Modeling 62 (2), 340-349, 2022 | 56 | 2022 |
| Transformer-based molecular optimization beyond matched molecular pairs J He, E Nittinger, C Tyrchan, W Czechtizky, A Patronov, EJ Bjerrum, ... Journal of cheminformatics 14 (1), 18, 2022 | 54 | 2022 |
| A class of highly selective inhibitors bind to an active state of PI3Kγ G Gangadhara, G Dahl, T Bohnacker, R Rae, J Gunnarsson, S Blaho, ... Nature chemical biology 15 (4), 348-357, 2019 | 53 | 2019 |
| Discovery of highly isoform selective orally bioavailable phosphoinositide 3-kinase (PI3K)-γ inhibitors N Pemberton, M Mogemark, S Arlbrandt, P Bold, RJ Cox, C Gardelli, ... Journal of Medicinal Chemistry 61 (12), 5435-5441, 2018 | 44 | 2018 |
| Physicochemical property profiles of marketed drugs, clinical candidates and bioactive compounds C Tyrchan, N Blomberg, O Engkvist, T Kogej, S Muresan Bioorganic & medicinal chemistry letters 19 (24), 6943-6947, 2009 | 43 | 2009 |
Ola EngkvistAstraZeneca R&D Gothenburg Orcid:0000-0003-4970-6461Verified email at astrazeneca.com
