Zobrazeno 1 - 10
of 20
pro vyhledávání: '"Iurii Sushko"'
Publikováno v:
Journal of Chemical Information and Modeling
The article presents a Web-based platform for collecting and storing toxicological structural alerts from literature and for virtual screening of chemical libraries to flag potentially toxic chemicals and compounds that can cause adverse side effects
Publikováno v:
Journal of Chemical Information and Modeling. 51:1271-1280
Prediction of CYP450 inhibition activity of small molecules poses an important task due to high risk of drug-drug interactions. CYP1A2 is an important member of CYP450 superfamily and accounts for 15% of total CYP450 presence in human liver. This art
Autor:
Igor V. Tetko, Iurii Sushko, Robert Körner, Sergii Novotarskyi, Vasily V. Kovalishyn, Volodymyr V. Prokopenko, Anil Kumar Pandey
Publikováno v:
Journal of Chemometrics. 24:202-208
The accuracy of in silico models can be inhomogeneous: models can show excellent performance on some chemical subspaces but have low accuracy on others. We show that applicability domain (AD) approaches can differentiate reliable and non-reliable pre
Autor:
Sergii Novotarskyi, Benoit Mathieu, Vladimir V. Ivanov, Florence Lebon, Alexander E. Petrenko, Igor V. Tetko, Iurii Sushko, Reiner Dieden
Publikováno v:
Journal of Chemical Information and Modeling
The dimethyl sulfoxide (DMSO) solubility data from Enamine and two UCB pharma compound collections were analyzed using 8 different machine learning methods and 12 descriptor sets. The analyzed data sets were highly imbalanced with 1.7-5.8% nonsoluble
Publikováno v:
Scopus-Elsevier
ATLA-Altern. Lab. Anim. 41, 33-47 (2013)
ATLA-Altern. Lab. Anim. 41, 33-47 (2013)
The importance of reliable methods for representative sub-sampling in terms of experimental design and risk assessment within the European Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH) system is crucial. We developed ex
Autor:
Robert Körner, Gilles Marcou, Huanxiang Liu, Dragos Horvath, Roberto Todeschini, Phuong Dao, Xiaojun Yao, Douglas M. Young, Paola Gramatica, A. Varnek, A. Artemenko, Todd M. Martin, Anil Kumar Pandey, Farhad Hormozdiari, Eugene N. Muratov, Alexander Tropsha, Christophe Muller, Artem Cherkasov, Tomas Öberg, Katja Hansen, Lili Xi, Timon Schroeter, Pavel G. Polishchuk, Sergii Novotarskyi, Jiazhong Li, Volodymyr V. Prokopenko, Denis Fourches, Victor E. Kuz’min, Cenk Sahinalp, Igor I. Baskin, Klaus-Robert Müller, Igor V. Tetko, Iurii Sushko
Publikováno v:
Journal of Chemical Information and Modeling
Journal of Chemical Information and Modeling, American Chemical Society, 2010, 50 (12), pp.2094-2111. ⟨10.1021/ci100253r⟩
Journal of Chemical Information and Modeling, American Chemical Society, 2010, 50 (12), pp.2094-2111. ⟨10.1021/ci100253r⟩
The estimation of accuracy and applicability of QSAR and QSPR models for biological and physicochemical properties represents a critical problem. The developed parameter of "distance to model" (DM) is defined as a metric of similarity between the tra
Autor:
Matthias Rupp, Igor V. Tetko, Iurii Sushko, Robert Körner, Anil Pandey Kumar, Volodymyr V. Prokopenko, Sergii Novotarskyi
Publikováno v:
Journal of Cheminformatics
Journal of Cheminformatics, Vol 2, Iss Suppl 1, p P5 (2010)
Journal of Cheminformatics, Vol 2, Iss Suppl 1, p P5 (2010)
The main goal of OCHEM database http://qspr.eu is to collect, store and manipulate chemical data with the purpose of their use for model development. Its main features, that distinguish it from other available databases include: 1. The database is op
Publikováno v:
Chemistry Central Journal, Vol 3, Iss Suppl 1, p P71 (2009)
Autor:
Tomas Öberg, Anil Kumar Pandey, Roberto Todeschini, Denis Fourches, Alexander Tropsha, Alexandre Varnek, Igor V. Tetko, Iurii Sushko, Ester Papa, Hao Zhu
Publikováno v:
Journal of Chemical Information and Modeling
Journal of Chemical Information and Modeling, American Chemical Society, 2008, 48 (9), pp.1733-1746. ⟨10.1021/ci800151m⟩
Journal of Chemical Information and Modeling, American Chemical Society, 2008, 48 (9), pp.1733-1746. ⟨10.1021/ci800151m⟩
The estimation of the accuracy of predictions is a critical problem in QSAR modeling. The "distance to model" can be defined as a metric that defines the similarity between the training set molecules and the test set compound for the given property i
Publikováno v:
Journal of Cheminformatics
Cytochromes P450 (CYP) are a superfamily of enzymes, involved in metabolism of xenobiotic compounds. CYP are involved in metabolism of a large amount of drugs, currently present on the market. Therefore, prediction of CYP inhibition activity of small