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A Target Class Ligandability Evaluation of WD40 Repeat-Containing Proteins.
Ackloo S, Li F, Szewczyk M, Seitova A, Loppnau P, Zeng H, Xu J, Ahmad S, Arnautova YA, Baghaie AJ, Beldar S, Bolotokova A, Centrella PA, Chau I, Clark MA, Cuozzo JW, Dehghani-Tafti S, Disch JS, Dong A, Dumas A, Feng JA, Ghiabi P, Gibson E, Gilmer J, Goldman B, Green SR, Guié MA, Guilinger JP, Harms N, Herasymenko O, Houliston S, Hutchinson A, Kearnes S, Keefe AD, Kimani SW, Kramer T, Kutera M, Kwak HA, Lento C, Li Y, Liu J, Loup J, Machado RAC, Mulhern CJ, Perveen S, Righetto GL, Riley P, Shrestha S, Sigel EA, Silva M, Sintchak MD, Slakman BL, Taylor RD, Thompson J, Torng W, Underkoffler C, von Rechenberg M, Walsh RT, Watson I, Wilson DJ, Wolf E, Yadav M, Yazdi AK, Zhang J, Zhang Y, Santhakumar V, Edwards AM, Barsyte-Lovejoy D, Schapira M, Brown PJ, Halabelian L, Arrowsmith CH. Ackloo S, et al. Among authors: riley p. J Med Chem. 2024 Nov 4. doi: 10.1021/acs.jmedchem.4c02010. Online ahead of print. J Med Chem. 2024. PMID: 39495097
Molecular graph convolutions: moving beyond fingerprints.
Kearnes S, McCloskey K, Berndl M, Pande V, Riley P. Kearnes S, et al. Among authors: riley p. J Comput Aided Mol Des. 2016 Aug;30(8):595-608. doi: 10.1007/s10822-016-9938-8. Epub 2016 Aug 24. J Comput Aided Mol Des. 2016. PMID: 27558503 Free PMC article.
Machine Learning on DNA-Encoded Libraries: A New Paradigm for Hit Finding.
McCloskey K, Sigel EA, Kearnes S, Xue L, Tian X, Moccia D, Gikunju D, Bazzaz S, Chan B, Clark MA, Cuozzo JW, Guié MA, Guilinger JP, Huguet C, Hupp CD, Keefe AD, Mulhern CJ, Zhang Y, Riley P. McCloskey K, et al. Among authors: riley p. J Med Chem. 2020 Aug 27;63(16):8857-8866. doi: 10.1021/acs.jmedchem.0c00452. Epub 2020 Jun 11. J Med Chem. 2020. PMID: 32525674
Defining Levels of Automated Chemical Design.
Goldman B, Kearnes S, Kramer T, Riley P, Walters WP. Goldman B, et al. Among authors: riley p. J Med Chem. 2022 May 26;65(10):7073-7087. doi: 10.1021/acs.jmedchem.2c00334. Epub 2022 May 5. J Med Chem. 2022. PMID: 35511951 Free PMC article. Review.
Extensive exploration of structure activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment merging and active learning.
Correy GJ, Rachman M, Togo T, Gahbauer S, Doruk YU, Stevens M, Jaishankar P, Kelley B, Goldman B, Schmidt M, Kramer T, Ashworth A, Riley P, Shoichet BK, Renslo AR, Walters WP, Fraser JS. Correy GJ, et al. Among authors: riley p. bioRxiv [Preprint]. 2024 Aug 26:2024.08.25.609621. doi: 10.1101/2024.08.25.609621. bioRxiv. 2024. PMID: 39253507 Free PMC article. Preprint.
970 results