SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
David Weininger · 1 Feb 1988
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTSMILES, a chemical language and information system. 1. Introduction to methodology and encoding rulesDavid WeiningerCite this: J. Chem. Inf. Comput. Sci. 1988, 28, 1, 31–36Publication Date (Print):February 1, 1988Publication History Published online1 May 2002Published inissue 1 February 1988https://pubs.acs.org/doi/10.1021/ci00057a005https://doi.org/10.1021/ci00057a005research-articleACS PublicationsRequest reuse permissionsArticle Views12790Altmetric-Citations4077LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full…
Random Forest: A Classification and Regression Tool for Compound Classification and QSAR Modeling
Vladimir Svetnik, Andy Liaw, Christopher Tong et al. · 1 Nov 2003
A new classification and regression tool, Random Forest, is introduced and investigated for predicting a compound's quantitative or categorical biological activity based on a quantitative description of the compound's molecular structure. Random Forest is an ensemble of unpruned classification or regression trees created by using bootstrap samples of the training data and random feature selection…
The Problem of Overfitting
Douglas M. Hawkins · 2 Dec 2003
ADVERTISEMENT RETURN TO ISSUEArticleNEXTThe Problem of OverfittingDouglas M. HawkinsView Author Information School of Statistics, University of Minnesota, Minneapolis, Minnesota 55455 Cite this: J. Chem. Inf. Comput. Sci. 2004, 44, 1, 1–12Publication Date (Web):December 2, 2003Publication History Received30 October 2003Published online2 December 2003Published inissue 1 January 2004https://pubs.acs.org/doi/10.1021/ci0342472https://doi.org/10.1021/ci0342472research-articleACS PublicationsCopyright © 2004 American Chemical SocietyRequest reuse permissionsArticle Views19627Altmetric-Citations1642LEARN…
Reoptimization of MDL Keys for Use in Drug Discovery
Joseph L. Durant, Burton A. Leland, Douglas R. Henry et al. · 14 Sep 2002
For a number of years MDL products have exposed both 166 bit and 960 bit keysets based on 2D descriptors. These keysets were originally constructed and optimized for substructure searching. We report on improvements in the performance of MDL keysets which are reoptimized for use in molecular similarity. Classification performance for a test data set…
Chemical Similarity Searching
Peter Willett, John M. Barnard, Geoffrey M. Downs · 21 Jul 1998
This paper reviews the use of similarity searching in chemical databases. It begins by introducing the concept of similarity searching, differentiating it from the more common substructure searching, and then discusses the current generation of fragment-based measures that are used for searching chemical structure databases. The next sections focus upon two of the principal characteristics…
