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A Computer-Based Approach to the rational discovery of new trichomonacidal drugs by atom-type linear indices
Computational approaches are developed to design or rationally select, from structural databases, new lead trichomonacidal compounds. First, a data set of 111 compounds was split (design) into training and predicting series ...
New antitrichomonal drug-like chemicals selected by bond (edge)-based TOMOCOMD-CARDD descriptors
Bond-based quadratic indices, new TOMOCOMD-CARDD molecular descriptors, and linear discriminant analysis (LDA) were used to discover novel lead trichomonacidals. The obtained LDA-based quantitative structure-activity ...