New QSAR Models for Human Cytochromes P450, 1A2, 2D6 and 3A4 Implicated in the Metabolism of Drugs. Relevance of Dataset on Model Development.
Juan Martinez‐Sanz, Pascal Bonnet, Sylvain Lozano, Alban Arrault, Luc Morin‐Allory, Philippe Vayer · Molecular Informatics · 2013
Discarding drug-candidates with potential metabolism issues or with significant drug-drug interactions (DDI) is of major importance in drug discovery projects. When a compound is metabolized by catalytic enzymes, especially CYP450 3A4, the risk of DDI is potentially high. [1] An important point in the ADME studies is the characterization of the enzymes involved in the metabolism of drugs. Among these enzymes, the human cytochrome P450 family (CYP), more specifically 1A2, 2C’s, 2D6 and 3A4, are the most intensively studied [2] and QSAR approaches have shown to be valuable for prediction studies. [3] In many of these stud