| Exploiting machine learning for end-to-end drug discovery and development S Ekins, AC Puhl, KM Zorn, TR Lane, DP Russo, JJ Klein, AJ Hickey, ... Nature materials 18 (5), 435-441, 2019 | 430 | 2019 |
| Comparing multiple machine learning algorithms and metrics for estrogen receptor binding prediction DP Russo, KM Zorn, AM Clark, H Zhu, S Ekins Molecular pharmaceutics 15 (10), 4361-4370, 2018 | 140 | 2018 |
| Déjà vu: Stimulating open drug discovery for SARS-CoV-2 S Ekins, M Mottin, PRPS Ramos, BKP Sousa, BJ Neves, DH Foil, KM Zorn, ... Drug discovery today 25 (5), 928-941, 2020 | 110 | 2020 |
| Comparing and Validating Machine Learning Models for Mycobacterium tuberculosis Drug Discovery T Lane, DP Russo, KM Zorn, AM Clark, A Korotcov, V Tkachenko, ... Molecular pharmaceutics 15 (10), 4346-4360, 2018 | 95 | 2018 |
| Assessment of substrate-dependent ligand interactions at the organic cation transporter OCT2 using six model substrates PJ Sandoval, KM Zorn, AM Clark, S Ekins, SH Wright Molecular pharmacology 94 (3), 1057-1068, 2018 | 86 | 2018 |
| Quantum machine learning algorithms for drug discovery applications K Batra, KM Zorn, DH Foil, E Minerali, VO Gawriljuk, TR Lane, S Ekins Journal of Chemical Information and Modeling 61 (6), 2641-2647, 2021 | 85 | 2021 |
| CATMoS: Collaborative acute toxicity modeling suite K Mansouri, AL Karmaus, J Fitzpatrick, G Patlewicz, P Pradeep, D Alberga, ... Environmental health perspectives 129 (4), 047013, 2021 | 80 | 2021 |
| Comparing Machine Learning Algorithms for Predicting Drug-Induced Liver Injury (DILI) E Minerali, DH Foil, KM Zorn, TR Lane, S Ekins Molecular Pharmaceutics 17 (7), 2628-2637, 2020 | 58 | 2020 |
| Ebola Virus Bayesian Machine Learning Models Enable New in Vitro Leads M Anantpadma, T Lane, KM Zorn, MA Lingerfelt, AM Clark, JS Freundlich, ... ACS omega 4 (1), 2353-2361, 2019 | 53 | 2019 |
| Multiple Machine Learning Comparisons of HIV Cell-based and Reverse Transcriptase Data Sets KM Zorn, TR Lane, DP Russo, AM Clark, V Makarov, S Ekins Molecular pharmaceutics 16 (4), 1620-1632, 2019 | 52 | 2019 |
| High throughput and computational repurposing for neglected diseases HW Hernandez, M Soeung, KM Zorn, N Ashoura, M Mottin, CH Andrade, ... Pharmaceutical research 36 (2), 27, 2019 | 43 | 2019 |
| Machine learning models identify inhibitors of SARS-CoV-2 VO Gawriljuk, PPK Zin, AC Puhl, KM Zorn, DH Foil, TR Lane, B Hurst, ... Journal of Chemical Information and Modeling 61 (9), 4224-4235, 2021 | 42 | 2021 |
| Flavonoids from Pterogyne nitens as Zika virus NS2B-NS3 protease inhibitors CS Lima, M Mottin, LR de Assis, NCMR Mesquita, BK de Paula Sousa, ... Bioorganic Chemistry 109, 104719, 2021 | 36 | 2021 |
| Halogen Substitution Influences Ketamine Metabolism by Cytochrome P450 2B6: In Vitro and Computational Approaches PF Wang, A Neiner, TR Lane, KM Zorn, S Ekins, ED Kharasch Molecular pharmaceutics 16 (2), 898-906, 2018 | 35 | 2018 |
| Remdesivir and EIDD-1931 Interact with Human Equilibrative Nucleoside Transporters 1 and 2: Implications for Reaching SARS-CoV-2 Viral Sanctuary Sites SR Miller, ME McGrath, KM Zorn, S Ekins, SH Wright, NJ Cherrington Molecular Pharmacology 100 (6), 548-557, 2021 | 33 | 2021 |
| Bioactivity Comparison across Multiple Machine Learning Algorithms Using over 5000 Datasets for Drug Discovery TR Lane, DH Foil, E Minerali, F Urbina, KM Zorn, S Ekins Molecular Pharmaceutics 18 (1), 403-415, 2020 | 33 | 2020 |
| Repurposing Approved Drugs as Inhibitors of Kv7.1 and Nav1.8 to Treat Pitt Hopkins Syndrome S Ekins, J Gerlach, KM Zorn, BM Antonio, Z Lin, A Gerlach Pharmaceutical research 36 (9), 137, 2019 | 33 | 2019 |
| High-throughput screening and Bayesian machine learning for copper-dependent inhibitors of Staphylococcus aureus AG Dalecki, KM Zorn, AM Clark, S Ekins, WT Narmore, N Tower, ... Metallomics 11 (3), 696-706, 2019 | 33 | 2019 |
| Synergistic drug combinations and machine learning for drug repurposing in chordoma E Anderson, TM Havener, KM Zorn, DH Foil, TR Lane, SJ Capuzzi, ... Scientific Reports 10 (1), 1-10, 2020 | 31 | 2020 |
| Machine Learning Models for Estrogen Receptor Bioactivity and Endocrine Disruption Prediction KM Zorn, DH Foil, TR Lane, DP Russo, W Hillwalker, DJ Feifarek, F Jones, ... Environmental Science & Technology 54 (19), 12202-12213, 2020 | 30 | 2020 |
