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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 ...
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 ...