Bond-Based Quadratic TOMOCOMD-CARDD Molecular Indices & Statistical Techniques for New Antitrichomonal Drug-like Compounds Discovery

Abstract:

New antitrichomonal agents are needed to combat emerging metronidazoleresistant trichomoniasis and reduce the side-effects associated with currently available drugs. Toward this end, bond-based quadratic indices, new TOMOCOMD-CARDD molecular descriptors, and linear discriminant analysis (LDA) were used to discover novel, potent, and non-toxic lead trichomonacidal chemicals. Two discriminant functions were obtained with the use of non-stochastic and stochastic total and bond-type quadratic indices for heteroatoms. The obtained LDA-based QSAR models, using non-stochastic and stochastic indices, were able to classify correctly 87.91%(87.50%) and 89.01%(84.38%) of the chemicals in training (test) sets, respectively. They showed large Matthews’ correlation coefficients (C) of 0.75 (0.71) and 0.78 (0.65) for the training (test) sets, correspondingly. The result of pbkp_redictions on the 10% full-out cross …

Año de publicación:

2006

Keywords:

Fuente:

google