Výsledky vyhledávání - "Valery R, Polyakov"

Building Machine Learning Small Molecule Melting Points and Solubility Models Using CCDC Melting Points Dataset

Autor: Xiangwei Zhu, Valery R. Polyakov, Krishna Bajjuri, Huiyong Hu, Andreas Maderna, Clare A. Tovee, Suzanna C. Ward

Publikováno v: Journal of Chemical Information and Modeling. 63:2948-2959

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::51ecc650f2dbbabcd4d6f3156745fcd2
https://doi.org/10.1021/acs.jcim.3c00308

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Indexing Ultrafast Shape-Based Descriptors in MongoDB to Identify TLR4 Pathway Agonists

Autor: Valery R. Polyakov, Vadim Alexandrov, Andreas Maderna, Krishna Bajjuri, Xiaofan Li, Sihong Zhou

Publikováno v: Journal of Chemical Information and Modeling. 62:2446-2455

A method is presented for an ultrafast shape-based search workflow for the screening of large compound collections, i.e., those of vendors. The three-dimensional shape of a molecule dictates its biological activity by enabling the molecule to fit int

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::22c632abd6a62c7ddbc0c1e172ac7847
https://doi.org/10.1021/acs.jcim.2c00156

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All-Assay-Max2 pQSAR: Activity Predictions as Accurate as Four-Concentration IC

Autor: Eric J, Martin, Valery R, Polyakov, Xiang-Wei, Zhu, Li, Tian, Prasenjit, Mukherjee, Xin, Liu

Publikováno v: Journal of chemical information and modeling. 59(10)

Profile-quantitative structure-activity relationship (pQSAR) is a massively multitask, two-step machine learning method with unprecedented scope, accuracy, and applicability domain. In step one, a "profile" of conventional single-assay random forest

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::459074c83d6aafcb85b9c2151043c097
https://pubmed.ncbi.nlm.nih.gov/31518124

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DIRECT SYNTHESIS AND CRYSTAL STRUCTURE OF DIIODOETHYLENDIAMINELEAD(II) DIMETHYLSULFOXIDE

Autor: Valery R. Polyakov, Yurii A. Simonov, Vladimir N. Kokozay

Publikováno v: Journal of Coordination Chemistry. 28:191-195

A direct method of obtaining PbEnI2.DMSO is reported. The crystal structure of the compound was determined by X-ray techniques. PbEnI2.DMSO is triclinic, space group P 1, C4H14I2N2PbS, a=10.225(3), b=10.132(3), c=6.900(2) A; α=90.83(2), β=88.30(2),

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ccb01263c793f09c7086e12c5b34123a
https://doi.org/10.1080/00958979308037096

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