IDPharmo: A Virtual High Throughput Screening System Based on Stuctural Biology and Cheminformatics.
Jeong Hyeok Yoon1, Jee Young Lee 2, Won Seok Oh, Doo Ho Cho, Jae Min Shin
1yoon@idrtech.com, IDRTech. Inc; 2jyoung@idrtech.com, IDRTech. Inc
The diverse disease-related protein targets for new drug discovery are known in post human genomics. IDPharmoTM is the integrated programs that can discover the potential lead compounds using protein structures and 3D chemicals database in silico. This is composed of IDGLViewerTM, PharmoMapTM, PharmoScanTM and PharmoLibTM. The three dimensional (3D) structures of many of these protein targets are readily obtainable or modeled through internet or database resources. Therefore, in silico virtual high throughput screening technology based on the protein 3D structure is becoming more important tool in new lead compound discovery among the large number of available chemical libraries. We developed a protein structure based virtual screening system, called IDPharmoTM, which is a linux-based , very fast, and fully automated tool for chemical database search. This tool was evaluated for discovery of potential lead compound of various disease targets such as Hiv RT, PDE5 and HCV pol. We could get new chemical entities whose biological activities are from IC50 50uM to 1uM.