The making of the pharmacophore parameter by ToMoCo

Abstract

We have calculated a characteristic pharmacophore of the three dimensions of the molecular structure in ToMoCo and aimed at examining to make parameters for QSAR from the provided pharmacophore. Furthermore, we verified the parameters with HIV-1 enzyme and COX-2 (Cyclooxygenase-2) inhibitors which were already reported, and examined the applicability of the parameters to the QSAR analysis by LBDD(Ligand-Based Drug Design) and SBDD(Structure-Based Drug Design) which take advantage of a docking pause with the protein at present. We carried out variable selection with GA(Genetic Algorithm)/PLS(Partial Least Squares) of Chemish. In result, we could propose the parameters based on pharmacophore by this examination. In addition, an active essential part of inhibitors in a QSAR model could be extracted. It is emphasized that we can build a QSAR model without structure alignment in LBDD.