On the Integration of Pharmacophore Model and Molecular Docking Method

Abstract

Structure-based molecular docking has been recognized as the most effective virtual screening technology. Two aspects decide the accuracy of virtual screening result: one is the simulation degree to the interaction of ligands and acceptors, the other is the quantitative evaluation technology to the result of interaction. The pharmacophore model is an important method of drug design, which can be used for the discovery of lead compounds. The development of scoring-technique based on the pharmacophore is an important supplement and improvement to the quantitative evaluation technology of the molecular docking result, which can enhance the accuracy and reliability of virtual screening based on the molecular docking technology, and impulse the development of new drug molecular design technique. Therefore, the Molecular Docking method of integration pharmacophore model is necessary for researching the creation of new drugs. This paper focuses on researching following content: 1) Pharmacophore of digital processing; explore the use of appropriate mathematical model to describe the specific target pharmacophore. 2) The integration of molecular docking algorithm; the development of the combination of molecular docking algorithm based on the established mathematical model of pharmacophore. 3) Establishing the verification of the reliability of the methods; through screening the results of the known activity of the compound-library, testing the reliability of the method.