MOLDEX: A Computer System for Drug Design. 4) A Combined Electro-Geometric Method for the Identification of Pharmacophoric Structural Patterns in Drugs
Hiromi Nakatake, Carlos Adriel Del Carpio · 1998
Introduction In the present study we propose a methodology to extract information on common bioactive as well as pharmacophoric structural patterns from series of organic molecules recognized as candidate ligand molecules, or with known bioactive profiles. The methodology is based on a combined 3D structural similarity calculation algorithm and the analysis of the electrostatic potential generated by the common patterns within the structural environment of each organic compound. The results of the analysis lead to classification of ligands into categories reflecting the capacity of interaction of each molecule and eventually features of the ligands related to their agonist or antagonist character. Moreover, the analysis leads to a simpler docking process whenever the receptor is known or to its portrayal when that is not the case. 2 Methodology Recently we have been developing a system for the automatization of processes of drug design. Our system, MOLDEX (MOLe