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druGAN: An Advanced Generative Adversarial Autoencoder Model for de Novo Generation of New Molecules with Desired Molecular Properties in Silico.
Mol Pharm. 2017 Sep 5;14(9):3098-3104. doi: 10.1021/acs.molpharmaceut.7b00346. Epub 2017 Aug 4.
Mol Pharm. 2017.
PMID: 28703000
The cornucopia of meaningful leads: Applying deep adversarial autoencoders for new molecule development in oncology.
Kadurin A, Aliper A, Kazennov A, Mamoshina P, Vanhaelen Q, Khrabrov K, Zhavoronkov A.
Kadurin A, et al. Among authors: khrabrov k.
Oncotarget. 2017 Feb 14;8(7):10883-10890. doi: 10.18632/oncotarget.14073.
Oncotarget. 2017.
PMID: 28029644
Free PMC article.
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nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset.
Khrabrov K, Shenbin I, Ryabov A, Tsypin A, Telepov A, Alekseev A, Grishin A, Strashnov P, Zhilyaev P, Nikolenko S, Kadurin A.
Khrabrov K, et al.
Phys Chem Chem Phys. 2022 Nov 2;24(42):25853-25863. doi: 10.1039/d2cp03966d.
Phys Chem Chem Phys. 2022.
PMID: 36279016
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