Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D):  Evaluation of Performance

• Published in: Journal of Chemical Information and Computer Sciences Vol. 44; no. 5; pp. 1708 - 1718
• Main Authors: Bender, Andreas, Mussa, Hamse Y, Glen, Robert C, Reiling, Stephan
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 01.09.2004

A molecular similarity searching technique based on atom environments, information-gain-based feature selection, and the naive Bayesian classifier has been applied to a series of diverse datasets and its performance compared to those of alternative searching methods. Atom environments are count vect...