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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 ...
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 ...