Kearnes SM - Search Results

1

Kearnes SM, Haque IS, Pande VS. Kearnes SM, et al. J Chem Inf Model. 2014 Jan 27;54(1):5-15. doi: 10.1021/ci400264f. Epub 2013 Dec 16. J Chem Inf Model. 2014. PMID: 24289274 Free PMC article.

2

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.

3

ROCS-derived features for virtual screening.

Kearnes S, Pande V. Kearnes S, et al. J Comput Aided Mol Des. 2016 Aug;30(8):609-17. doi: 10.1007/s10822-016-9959-3. Epub 2016 Sep 8. J Comput Aided Mol Des. 2016. PMID: 27624668

4

A Targeted Computational Screen of the SWEETLEAD Database Reveals FDA-Approved Compounds with Anti-Dengue Viral Activity.

Moshiri J, Constant DA, Liu B, Mateo R, Kearnes S, Novick P, Prasad R, Nagamine C, Pande V, Kirkegaard K. Moshiri J, et al. mBio. 2020 Nov 10;11(6):e02839-20. doi: 10.1128/mBio.02839-20. mBio. 2020. PMID: 33173007 Free PMC article.

5

Data Sharing in Chemistry: Lessons Learned and a Case for Mandating Structured Reaction Data.

Mercado R, Kearnes SM, Coley CW. Mercado R, et al. Among authors: kearnes sm. J Chem Inf Model. 2023 Jul 24;63(14):4253-4265. doi: 10.1021/acs.jcim.3c00607. Epub 2023 Jul 5. J Chem Inf Model. 2023. PMID: 37405398 Free PMC article. Review.

6

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.

7

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

8

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. 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

9

Optimization of Molecules via Deep Reinforcement Learning.

Zhou Z, Kearnes S, Li L, Zare RN, Riley P. Zhou Z, et al. Sci Rep. 2019 Jul 24;9(1):10752. doi: 10.1038/s41598-019-47148-x. Sci Rep. 2019. PMID: 31341196 Free PMC article.

10

Author Correction: Optimization of Molecules via Deep Reinforcement Learning.

Zhou Z, Kearnes S, Li L, Zare RN, Riley P. Zhou Z, et al. Sci Rep. 2020 Jun 23;10(1):10478. doi: 10.1038/s41598-020-66840-x. Sci Rep. 2020. PMID: 32572065 Free PMC article.

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