QSAR multi-target in drug discovery: a review.
The main purpose of the present review is to summarize the most significant works up to date in the field of multi-target QSAR (mt-QSAR), in order to emphasize the importance that this technique has acquired over the last decade. Unlike traditional QSAR techniques, mt-QSAR permits to calculate the probability of activity of a given compound against different biological or pharmacological targets. In simple terms, a single equation for multiple outputs. To emphasize more the importance of the mt-QSAR in the field of drug discovery, we also present a novel mt-QSAR model, made on purpose by our research group, for the prediction of the susceptibility of Gram + and Gram - anaerobic bacteria.
Riccardo
R
Zanni
María
M
Gálvez-Llompart
Jorge
J
Gálvez
Molecular Connectivity and Drug Design Research Unit, Department of Physical Chemistry, Faculty of Pharmacy, University of Valencia, Avda. V.A. Estellés, s/n, 46100 Burjassot, Valencia, Spain. ramon.garcia@uv.es.
Ramón
R
García-Domenech
D000465:Algorithms; D000818:Animals; D055808:Drug Discovery / Q000379:methods*; D006801:Humans; D058990:Molecular Targeted Therapy; D011336:Probability; D021281:Quantitative Structure-Activity Relationship