Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set-Reference-Cited by-同舟云学术

Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

Published:2010-10-29 Issue:12 Volume:50 Page:2094-2111
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Sushko Iurii¹,Novotarskyi Sergii¹,Körner Robert¹,Pandey Anil Kumar¹,Cherkasov Artem¹,Li Jiazhong¹,Gramatica Paola¹,Hansen Katja¹,Schroeter Timon¹,Müller Klaus-Robert¹,Xi Lili¹,Liu Huanxiang¹,Yao Xiaojun¹,Öberg Tomas¹,Hormozdiari Farhad¹,Dao Phuong¹,Sahinalp Cenk¹,Todeschini Roberto¹,Polishchuk Pavel¹,Artemenko Anatoliy¹,Kuz’min Victor¹,Martin Todd M.¹,Young Douglas M.¹,Fourches Denis¹,Muratov Eugene¹,Tropsha Alexander¹,Baskin Igor¹,Horvath Dragos¹,Marcou Gilles¹,Muller Christophe¹,Varnek Alexander¹,Prokopenko Volodymyr V.¹,Tetko Igor V.¹

Affiliation:

1. Institute of Bioinformatics and Systems Biology, Helmholtz Zentrum Muenchen—German Research Center for Environmental Health (GmbH), Ingolstaedter Landstrasse 1, D-85764 Neuherberg, Germany, University of British Columbia, Vancouver Prostate Centre, 2660 Oak str., Vancouver, BC, V6H 3Z6, Canada, QSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Structural and Functional Biology, University of Insubria, Via Dunant 3, Varese 21100, Italy, Machine Learning Department, Technical...

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/ci100253r

Reference60 articles.

1. Cheminformatics Analysis of Organic Substituents: Identification of the Most Common Substituents, Calculation of Substituent Properties, and Automatic Identification of Drug-like Bioisosteric Groups

2. Can we estimate the accuracy of ADME–Tox predictions?

3. Current Status of Methods for Defining the Applicability Domain of (Quantitative) Structure-Activity Relationships

4. Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs.

5. QSPR models for half-wave reduction potential of steroids: A comparative study between feature selection and feature extraction from subsets of or entire set of descriptors

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