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Constructing an Integrated Compound Library for Efficient Structure-based Virtual Screening
Lee, Hui Sun,Choi, Jiwon,Qinqin Ma,Ko, Yoonae,Yoon, Sukjoon Research Institute of Women's Health Sookmyung Wom 2007 WOMEN And HEALTH Vol.3 No.2
Structure-based virtual screening is now essential technique in early stage drug discovery. A critical infrastructure needed for structure-based virtual screening is a suitable, large scale and easy to access database of purchasable compounds. We have therefore built an integrated compound library for efficient structure-based virtual screening. Here, we present an overview of the library preparation Compounds collected from a variety of vendors as 2D SDfiles were converted into 3D structures containing all the hydrogen atoms. We merged all the 3D converted compounds into a single file and then filtered it to optimize the library for drug discovery usage. Moreover, we generated a conformer library of possible conformer structures for each compound in order to utilize it in ligand-centric virtual screening by shape matching. Our constructing integrated compound library can be applied to various steps of structure-based virtual screening and will contribute to enhancing the efficiency of the virtual screening for drug discovery.