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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 ...
A novel non-stochastic quadratic fingerprints-based approach for the “in silico” discovery of new antitrypanosomal compounds
A Non-Stochastic Quadratic Fingerprints-based approach is introduced to classify and design, in a rational way, new antitrypanosomal compounds. A data set of 153 organic-chemicals; 62 with antitrypanosomal activity and ...
Ligand-based discovery of novel trypanosomicidal drug-like compounds: In silico identiﬁcation and experimental support
Two-dimensional bond-based linear indices and linear discriminant analysis are used in this report to perform a quantitative structureeactivity relationship study to identify new trypanosomicidal compounds. A database ...