Advanced in-silico drug screening to achieve high hit ratio

- Development of 3D-compound database -

Abstract

Every year, several millions compounds for drug screening have been released by many vendors in the world, however, the structural information released on these compounds is limited to 2D. We have developed a software system to generate a database of 3D structures of these compounds and have distributed our database. We have also developed a database of protein-compound docking scores for 180 proteins for these millions compounds. Based on these databases, we have found new active compounds for many drug targets.