DMSO Solubility Assessment for Fragment-Based Screening.
DMSO Solubility Assessment for Fragment-Based Screening.
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DOI：
10.3390/molecules26133950
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发表时间：
2021-06-28
期刊：
影响因子：
--
通讯作者：
Varnek A
中科院分区：
文献类型：
--
作者：
Baybekov S;Marcou G;Ramos P;Saurel O;Galzi JL;Varnek A
In this paper, we report comprehensive experimental and chemoinformatics analyses of the solubility of small organic molecules (“fragments”) in dimethyl sulfoxide (DMSO) in the context of their ability to be tested in screening experiments. Here, DMSO solubility of 939 fragments has been measured experimentally using an NMR technique. A Support Vector Classification model was built on the obtained data using the ISIDA fragment descriptors. The analysis revealed 34 outliers: experimental issues were retrospectively identified for 28 of them. The updated model performs well in 5-fold cross-validation (balanced accuracy = 0.78). The datasets are available on the Zenodo platform (DOI:10.5281/zenodo.4767511) and the model is available on the website of the Laboratory of Chemoinformatics.
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影响因子：
5.6
作者：
Tetko IV;Novotarskyi S;Sushko I;Ivanov V;Petrenko AE;Dieden R;Lebon F;Mathieu B
通讯作者：
Mathieu B
影响因子：
21.8
作者：
Murray, Christopher W.;Rees, David C.
通讯作者：
Rees, David C.
影响因子：
2.9
作者：
Bishop, CM;Svensen, M;Williams, CKI
通讯作者：
Williams, CKI
DOI：
10.1021/ci049976b
发表时间：
2004-07-01
期刊：
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
影响因子：
--
作者：
Varnek, A;Fourches, D;Katritzky, AR
通讯作者：
Katritzky, AR
影响因子：
13.1
作者：
Bharti, Santosh Kumar;Roy, Raja
通讯作者：
Roy, Raja