Affiliation:
1. Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milano, Italy
Abstract
Removing a drug-like substance that can cause drug-induced liver injury from the drug discovery process is a significant task for medicinal chemistry. In silico models can facilitate this process. Semi-correlation is an approach to building in silico models representing the prediction in the active (1)—inactive (0) format. The so-called system of self-consistent models has been suggested as an approach for two tasks: (i) building up a model and (ii) estimating its predictive potential. However, this approach has been tested so far for regression models. Here, the approach is applied to building up and estimating a categorical hepatotoxicity model using the CORAL software. This new process yields good results: sensitivity = 0.77, specificity = 0.75, accuracy = 0.76, and Matthew correlation coefficient = 0.51 (all compounds) and sensitivity = 0.83, specificity = 0.81, accuracy = 0.83 and Matthew correlation coefficient = 0.63 (validation set).
Subject
Chemical Health and Safety,Health, Toxicology and Mutagenesis,Toxicology
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