3D‐QSAR investigation of the tripos benchmark steroids and some protein‐tyrosine kinase inhibitors of styrene type using the TDQ approach

The three‐dimensional QSAR (TDQ) approach was used to study the Tripos steroid data set and some protein‐tyrosine kinase inhibitors of styrene type. The TDQ protocol involves a conformational analysis and rigid object optimization of each investigated structure where the method of partial least squares (PLS) is used as the statistical tool. Compound description is based on either a shape/hydrogen bonding characterization of Compass type or a non‐bonded/electrostatic characterization of traditional molecular field analysis (MFA) type. The descriptor points were distributed on a surface or a grid that enclosed the structures.