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Chembench: a cheminformatics workbench.
Walker T, Grulke CM, Pozefsky D, Tropsha A. Walker T, et al. Among authors: tropsha a. Bioinformatics. 2010 Dec 1;26(23):3000-1. doi: 10.1093/bioinformatics/btq556. Epub 2010 Sep 30. Bioinformatics. 2010. PMID: 20889496 Free PMC article.
MOTIVATION: Advances in the field of cheminformatics have been hindered by a lack of freely available tools. We have created Chembench, a publicly available cheminformatics portal for analyzing experimental chemical structure-activity data. ...AVAILABILITY: Freely a …
MOTIVATION: Advances in the field of cheminformatics have been hindered by a lack of freely available tools. We have created Chembenc …
CERAPP: Collaborative Estrogen Receptor Activity Prediction Project.
Mansouri K, Abdelaziz A, Rybacka A, Roncaglioni A, Tropsha A, Varnek A, Zakharov A, Worth A, Richard AM, Grulke CM, Trisciuzzi D, Fourches D, Horvath D, Benfenati E, Muratov E, Wedebye EB, Grisoni F, Mangiatordi GF, Incisivo GM, Hong H, Ng HW, Tetko IV, Balabin I, Kancherla J, Shen J, Burton J, Nicklaus M, Cassotti M, Nikolov NG, Nicolotti O, Andersson PL, Zang Q, Politi R, Beger RD, Todeschini R, Huang R, Farag S, Rosenberg SA, Slavov S, Hu X, Judson RS. Mansouri K, et al. Among authors: tropsha a. Environ Health Perspect. 2016 Jul;124(7):1023-33. doi: 10.1289/ehp.1510267. Epub 2016 Feb 23. Environ Health Perspect. 2016. PMID: 26908244 Free PMC article.
All predictions were evaluated on a set of 7,522 chemicals curated from the literature. To overcome the limitations of single models, a consensus was built by weighting models on scores based on their evaluated accuracies. ...CITATION: Mansouri K, Abdelaziz A …
All predictions were evaluated on a set of 7,522 chemicals curated from the literature. To overcome the limitations of single models, …
Alarms about structural alerts.
Alves V, Muratov E, Capuzzi S, Politi R, Low Y, Braga R, Zakharov AV, Sedykh A, Mokshyna E, Farag S, Andrade C, Kuz'min V, Fourches D, Tropsha A. Alves V, et al. Among authors: tropsha a. Green Chem. 2016 Aug 21;18(16):4348-4360. doi: 10.1039/C6GC01492E. Epub 2016 Jun 28. Green Chem. 2016. PMID: 28503093 Free PMC article.
Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
Shen M, Asawa R, Zhang YQ, Cunningham E, Sun H, Tropsha A, Janzen WP, Muratov EN, Capuzzi SJ, Farag S, Jadhav A, Blatt J, Simeonov A, Martinez NJ. Shen M, et al. Among authors: tropsha a. Oncotarget. 2017 Dec 19;9(4):4758-4772. doi: 10.18632/oncotarget.23462. eCollection 2018 Jan 12. Oncotarget. 2017. PMID: 29435139 Free PMC article.
Deep reinforcement learning for de novo drug design.
Popova M, Isayev O, Tropsha A. Popova M, et al. Among authors: tropsha a. Sci Adv. 2018 Jul 25;4(7):eaap7885. doi: 10.1126/sciadv.aap7885. eCollection 2018 Jul. Sci Adv. 2018. PMID: 30050984 Free PMC article.
277 results