A Data Management System for Pre-docking in Large-Scale Virtual Screening

Abstract

Virtual screening is a new approach attracting increasing levels of interest in the pharmaceutical industry, as a productive and cost-effective technology in the search for novel lead compounds. The preparation of millions of small molecular compounds is the prerequisite for large-scale virtual screening, and these massive data are usually provided with different format. In addition, scientists often need to select some of them that meet certain conditions. Therefore, an efficient data management approach is playing an important role in virtual screening process for managing large-scale small molecular compounds. In this paper, we represent a comprehensive data management framework for pre-docking in large-scale virtual screening. In this framework, we construct a distributed chemical database and utilize parallel processing approach to search certain molecules from the database on the scale of at least several million. We also develop a proxy schema, which is responsible to perform the basic function (such as, splitting large-scale data, update, insert and so on) a collection of multiple, logically interrelated databases distributed over a computer network, meanwhile, we design and establish a rule of splitting large-scale data with optimization. Finally, we simulate and demonstrate a stress test of constructing and searching database. It turns out that our proposal could make the preparing phase of virtual screening process more simple and efficient.