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DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design.
J Chem Inf Model. 2022 Aug 8;62(15):3486-3502. doi: 10.1021/acs.jcim.1c01334. Epub 2022 Jul 18.
J Chem Inf Model. 2022.
PMID: 35849793
Free PMC article.
Review.
Sampling the Variational Posterior with Local Refinement.
Havasi M, Snoek J, Tran D, Gordon J, Hernández-Lobato JM.
Havasi M, et al. Among authors: hernandez lobato jm.
Entropy (Basel). 2021 Nov 8;23(11):1475. doi: 10.3390/e23111475.
Entropy (Basel). 2021.
PMID: 34828173
Free PMC article.
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Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules.
Gómez-Bombarelli R, Wei JN, Duvenaud D, Hernández-Lobato JM, Sánchez-Lengeling B, Sheberla D, Aguilera-Iparraguirre J, Hirzel TD, Adams RP, Aspuru-Guzik A.
Gómez-Bombarelli R, et al. Among authors: hernandez lobato jm.
ACS Cent Sci. 2018 Feb 28;4(2):268-276. doi: 10.1021/acscentsci.7b00572. Epub 2018 Jan 12.
ACS Cent Sci. 2018.
PMID: 29532027
Free PMC article.
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Constrained Bayesian optimization for automatic chemical design using variational autoencoders.
Griffiths RR, Hernández-Lobato JM.
Griffiths RR, et al. Among authors: hernandez lobato jm.
Chem Sci. 2019 Nov 18;11(2):577-586. doi: 10.1039/c9sc04026a. eCollection 2020 Jan 14.
Chem Sci. 2019.
PMID: 32190274
Free PMC article.
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