title: QSAR and QM/MM approaches applied to drug metabolism prediction.
abstract: In modern drug discovery process, ADME/Tox properties should be determined as early as possible in the test cascade to allow a timely assessment of their property profiles. To help medicinal chemists in designing new compounds with improved pharmacokinetics, the knowledge of the soft spot position or the site of metabolism (SOM) is needed. In recent years, large number of in silico approaches for metabolism prediction have been developed and reported. Among these methods, QSAR models and combined quantum mechanics/molecular mechanics (QM/MM) methods for predicting drug metabolism have undergone significant advances. This review provides a perspective of the utility of QSAR and QM/MM approaches on drug metabolism prediction, highlighting the present challenges, limitations, and future perspectives in medicinal chemistry.
authors.affiliation: Laboratory of Molecular Modeling and Design (LabMol), Faculty of Pharmacy, Federal University of Goiás, Avenida Universitária com 1a. Avenida, PO Box 131, Goiânia, GO, 74605-220, Brazil.
authors.forename: R C
authors.initials: RC
authors.lastname: Braga
authors.forename: C H
authors.initials: CH
authors.lastname: Andrade
mesh_terms: D004364:Pharmaceutical Preparations / Q000378:metabolism*; D010599:Pharmacokinetics; D021281:Quantitative Structure-Activity Relationship; D011789:Quantum Theory
chemical_list: D004364:Pharmaceutical Preparations