Molecular Descriptors in Drug Docking

In order to explain the differences in docking scores observed for the studied drugs, some crucial constitutional, electronic, and topological descriptors were calculated. The selected descriptors were the molecular weight, LogP (o/w), total polar surface area, number of H-atom donors and acceptors, and molecular globularity and molecular flexibility [37 (link)]. The descriptors were calculated using MOE^® version 2014.0901 (Chemical Computing group Inc., Montreal, QC, Canada) utilizing the molecules’ mdb files generated using the same software [38 (link),39 (link)].