Development of a large scale virtual library containing realistic compounds and reaction scheme

Abstract

The first stage of research for the development of new drugs is a promising lead compound discovery; its efficiency has been advanced. The Problem of the virtual library for virtual screening in drug discovery is to achieve both scale and diversity. Even if lead compounds will be found as a high score, because they are virtual compounds, the study of their synthesis will require a significant cost. To solve these problems, we have studied the use of the transform has been described structural changes and environmental changes at the reactive site that is extracted from the database. And we have developed a system for building a virtual library containing information about the synthetic pathway. This system can propose the precursors for the synthesis of the target, and manages them as reaction schemes. The tree for synthesis pathway is formed by repeating that the structure of the output re-enter. So the synthetic route to lead compounds from each compound in the virtual library is obtained by tracing the synthetic pathway on the tree. In addition, this system has the possibility of the cost evaluation of two or more synthetic routes to the lead compounds.