| Structural coverage of the proteome for pharmaceutical applications JC Somody, SS MacKinnon, A Windemuth Drug discovery today 22 (12), 1792-1799, 2017 | 55 | 2017 |
| Comprehensive mapping of cystic fibrosis mutations to CFTR protein identifies mutation clusters and molecular docking predicts corrector binding site SV Molinski, VM Shahani, AS Subramanian, SS MacKinnon, G Woollard, ... Proteins: Structure, Function, and Bioinformatics 86 (8), 833-843, 2018 | 52 | 2018 |
| Intertwined associations in structures of homooligomeric proteins SS MacKinnon, A Malevanets, SJ Wodak Structure 21 (4), 638-649, 2013 | 30 | 2013 |
| PolypharmDB, a deep learning-based resource, quickly identifies repurposed drug candidates for COVID-19 SR Dar'ya, SS MacKinnon, M Landon, A Windemuth, N Kurji, V Shahani | 22 | 2020 |
| Computational proteome-wide screening predicts neurotoxic drug-protein interactome for the investigational analgesic BIA 10-2474 SV Molinski, VM Shahani, SS MacKinnon, LD Morayniss, M Laforet, ... Biochemical and biophysical research communications 483 (1), 502-508, 2017 | 19 | 2017 |
| The landscape of intertwined associations in homooligomeric proteins SJ Wodak, A Malevanets, SS MacKinnon Biophysical journal 109 (6), 1087-1100, 2015 | 19 | 2015 |
| Landscape of intertwined associations in multi-domain homo-oligomeric proteins SS MacKinnon, SJ Wodak Journal of molecular biology 427 (2), 350-370, 2015 | 17 | 2015 |
| The antiretroviral agent nelfinavir mesylate: a potential therapy for systemic sclerosis CG Sanchez, SV Molinski, R Gongora, M Sosulski, T Fuselier, ... Arthritis & Rheumatology 70 (1), 115-126, 2018 | 16 | 2018 |
| Interplay of self-association and conformational flexibility in regulating protein function M Garton, SS MacKinnon, A Malevanets, SJ Wodak Philosophical Transactions of the Royal Society B: Biological Sciences 373 …, 2018 | 14 | 2018 |
| Assessing methods and obstacles in chemical space exploration S Reeves, B DiFrancesco, V Shahani, S MacKinnon, A Windemuth, ... Applied AI Letters 1 (2), e17, 2020 | 13 | 2020 |
| Multiscale interactome analysis coupled with off-target drug predictions reveals drug repurposing candidates for human coronavirus disease M Sugiyama, H Cui, SR Dar'ya, M Karimzadeh, E Rujas, H Maan, S Hayat, ... Scientific Reports 11 (https://www.nature.com/articles/s41598-0), 23315, 2021 | 12 | 2021 |
| Predicting drug properties with parameter-free machine learning: pareto-optimal embedded modeling (POEM) AE Brereton, S MacKinnon, Z Safikhani, S Reeves, S Alwash, V Shahani, ... Machine Learning: Science and Technology 1 (2), 025008, 2020 | 11 | 2020 |
| Discovery of a novel DCAF1 ligand using a drug–target interaction prediction model: generalizing machine learning to new drug targets SW Kimani, J Owen, SR Green, F Li, Y Li, A Dong, PJ Brown, S Ackloo, ... Journal of Chemical Information and Modeling 63 (13), 4070-4078, 2023 | 9 | 2023 |
| Proteome‐Scale Drug‐Target Interaction Predictions: Approaches and Applications SS MacKinnon, SA Madani Tonekaboni, A Windemuth Current Protocols 1 (11), e302, 2021 | 8 | 2021 |
| NodeCoder: a graph-based machine learning platform to predict active sites of modeled protein structures N Abdollahi, SAM Tonekaboni, J Huang, B Wang, S MacKinnon arXiv preprint arXiv:2302.03590, 2023 | 4 | 2023 |
| Learning across label confidence distributions using Filtered Transfer Learning SAM Tonekaboni, AE Brereton, Z Safikhani, A Windemuth, B Haibe-Kains, ... 2020 19th IEEE International Conference on Machine Learning and Applications …, 2020 | 3 | 2020 |
| Synthesis of Carvone Derivatives and In Silico and In Vitro Screening of Anti-Inflammatory Activity in Murine Macrophages G Moço, C Sousa, A Capitão, SS MacKinnon, AJ Leitão, AF Mendes International Journal of Molecular Sciences 24 (3), 2263, 2023 | 2 | 2023 |
| Method and system for predicting drug binding using synthetic data SS Mackinnon, Z Safikhani, R Vernon, AE Brereton, A Windemuth US Patent App. 17/420,582, 2022 | | 2022 |
| Method and system for predicting properties of chemical structures AE Brereton, S Alwash, SS Mackinnon, JCC Somody, A Windemuth US Patent App. 17/276,093, 2022 | | 2022 |
| Residue characterization on AlphaFold2 protein structures using graph neural networks N Abdollahi, A Madani, B Wang, S MacKinnon Neural Information Processing Systems (NeurIPS) 2021 - Machine Learning in …, 2021 | | 2021 |
