The Molecular Dock Of Combination Pharmacophore's Assessment Method And Their Potential Use In The Development Of New Drugs

With the unceasing successfully application of information technology in the new drug development, virtual screening of drugs with computer based on multiple analysis had becomed the important technologic means, which overcame the restrict of the insufficiency of the compound numbers to the new drug development. Recently, molecular docking based on the structure has been recognized as the most effective virtual screening technology .In fact,two aspects decide the accuracy of virtual screening result, the first 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 development of scoring technology based on the pharmacophore (PocketV.2) is an important supplement and improvement to the quantitative evaluation technology of the molecular docking result, which can enhance the accuracy of virtual screening based on the molecular docking technology.From the three-dimensional structure of the organic compound, the paper proposed and established computation model of three dimensional distance matrix, which could embody the molecule spatial structure .Based on the three dimensional distance matrix, we proposed spot pattern matching algorithm that simulates the real interaction's distance and the characters between ligands and acceptors. The present work completed the combination between PocketV.2 and the Dock , implemented molecular docking of combination pharmacophore's assessment method, enhanced the reliability of virtual screening, thus we expected it would enhance the efficiency of new drug research, impulse the development of new drug molecular design technique.