查看文章

The method MARCH-INSIDE (MARkovian CHemicals IN SIlico DEsign) is a simple but efficient computational approach to the study of Quantitative Structure-Activity Relationships (QSAR) in Medicinal Chemistry. The method uses the theory of Markov Chains to generate parameters that numerically describe the chemical structure of drugs and drug targets. This approach generates two principal types of parameters Stochastic Topological Indices (sto-TIs) and stochastic 3D-Topographic Indices (sto-TPGIs). The use of these parameters allows the rapid collection, annotation, retrieval, comparison and mining of molecular and macromolecular chemical structures within large databases. In the work described here, we review and comment on the several applications of MARCH-INSIDE to the Medicinal Chemistry of Antimicrobial agents as well as their molecular targets. First we revised the use of classic sto-TIs to …