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Page 1
Prediction Errors of Molecular Machine Learning Models Lower than Hybrid DFT Error.
Faber FA, Hutchison L, Huang B, Gilmer J, Schoenholz SS, Dahl GE, Vinyals O, Kearnes S, Riley PF, von Lilienfeld OA. Faber FA, et al. Among authors: riley pf. J Chem Theory Comput. 2017 Nov 14;13(11):5255-5264. doi: 10.1021/acs.jctc.7b00577. Epub 2017 Oct 10. J Chem Theory Comput. 2017. PMID: 28926232
Molecular graph convolutions: moving beyond fingerprints.
Kearnes S, McCloskey K, Berndl M, Pande V, Riley P. Kearnes S, et al. 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. 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. 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.
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. J Med Chem. 2024 Nov 4. doi: 10.1021/acs.jmedchem.4c02010. Online ahead of print. J Med Chem. 2024. PMID: 39495097
27 results