The Platform Design Of Screening System Based On Pharmacophore And QSAR Model

With the rapid development of biological, chemical and computer technology, the number ofcompounds which the human get is growing and the traditional drug discovery method isgradually replaced by rational drug design. Computer-aided drug design is the most widely useddrug design method and virtual screening is the one of the core method of computer-aided drugdesign. Virtual screening can be divided into two categories: receptor based virtual screening andligand based virtual screening. When the structure of target protein is unknown, ligand basedvirtual screening method can be used for screening compounds, the purpose is to get betteractivity and the new structure leading compounds. The most commonly used method of ligandbased virtual screening includes pharmacophore-based virtual screening and qsar-based virtualscreening methods, both of them have advantages and disadvantages in the practical application.In recent years, a variety of virtual screening methods are combined reasonably to win moresuccesses, which have become the main research direction of virtual screening. Although therehave been some large computer-aided drug design business software platforms which can providethe custom service of combination of VS process, these commercial software platforms usuallyare extremely expensive. This paper studies the development of integration of ligand based virtualscreening software platforms, the platform is based on molecular view software VMD and sets upa ligand based virtual screening plugin by using TCL language. The platform can performmolecular visualization function, molecular format conversion function, pharmacophoreidentification function, pharmacophore screening function, qsar screening function and so on.According to the needs of the users, pharmacophore-based VS and qsar-based VS methods canrun separately or operate by combining with them in order to get the better screening results.Experimental results of a case study verify the effectiveness of the platform. Meanwhile, theplugin as an open software platform framework because of its good expansibility can becombined with other open source softwares in order to create more new applications.