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MoleculeNet: a benchmark for molecular machine learning.
Wu Z, Ramsundar B, Feinberg EN, Gomes J, Geniesse C, Pappu AS, Leswing K, Pande V. Wu Z, et al. Among authors: pande v. Chem Sci. 2017 Oct 31;9(2):513-530. doi: 10.1039/c7sc02664a. eCollection 2018 Jan 14. Chem Sci. 2017. PMID: 29629118 Free PMC article.
PotentialNet for Molecular Property Prediction.
Feinberg EN, Sur D, Wu Z, Husic BE, Mai H, Li Y, Sun S, Yang J, Ramsundar B, Pande VS. Feinberg EN, et al. ACS Cent Sci. 2018 Nov 28;4(11):1520-1530. doi: 10.1021/acscentsci.8b00507. Epub 2018 Nov 2. ACS Cent Sci. 2018. PMID: 30555904 Free PMC article.
Low Data Drug Discovery with One-Shot Learning.
Altae-Tran H, Ramsundar B, Pappu AS, Pande V. Altae-Tran H, et al. Among authors: pande v. ACS Cent Sci. 2017 Apr 26;3(4):283-293. doi: 10.1021/acscentsci.6b00367. Epub 2017 Apr 3. ACS Cent Sci. 2017. PMID: 28470045 Free PMC article.
Is Multitask Deep Learning Practical for Pharma?
Ramsundar B, Liu B, Wu Z, Verras A, Tudor M, Sheridan RP, Pande V. Ramsundar B, et al. Among authors: pande v. J Chem Inf Model. 2017 Aug 28;57(8):2068-2076. doi: 10.1021/acs.jcim.7b00146. Epub 2017 Aug 1. J Chem Inf Model. 2017. PMID: 28692267
Solving the RNA design problem with reinforcement learning.
Eastman P, Shi J, Ramsundar B, Pande VS. Eastman P, et al. PLoS Comput Biol. 2018 Jun 21;14(6):e1006176. doi: 10.1371/journal.pcbi.1006176. eCollection 2018 Jun. PLoS Comput Biol. 2018. PMID: 29927936 Free PMC article.
Retrosynthetic Reaction Prediction Using Neural Sequence-to-Sequence Models.
Liu B, Ramsundar B, Kawthekar P, Shi J, Gomes J, Luu Nguyen Q, Ho S, Sloane J, Wender P, Pande V. Liu B, et al. Among authors: pande v. ACS Cent Sci. 2017 Oct 25;3(10):1103-1113. doi: 10.1021/acscentsci.7b00303. Epub 2017 Sep 5. ACS Cent Sci. 2017. PMID: 29104927 Free PMC article.
Synthesis of spiro-2,6-dioxopiperazine and spiro-2,6-dioxopyrazine scaffolds using amino acids in a three-component reaction to generate potential Sigma-1 (σ1) receptor selective ligands.
Uprety R, Váradi A, Allaoa A, Redel-Traub GN, Palmer TC, Feinberg EN, Ferris AC, Pande VS, Pasternak GW, Majumdar S. Uprety R, et al. Eur J Med Chem. 2019 Feb 15;164:241-251. doi: 10.1016/j.ejmech.2018.12.048. Epub 2018 Dec 22. Eur J Med Chem. 2019. PMID: 30597325 Free PMC article.
602 results