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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.
에스테르 교환반응 촉매가 PC/PMMA 블렌드의 모폴로지에 미치는 영향
이무성,하민규,이휘선,조원호 한국섬유공학회 2001 한국섬유공학회지 Vol.38 No.2
The effects of the transesterification reaction between ester linkages in polycarbonate (PC) and poly(methyl methacrylate) (PMMA) on the morphology of their blends were investigated. A catalyst, titanium(IV) butoxide, Ti(OBu)$_4$, was added to control the reaction during melt mixing. From the results of melt viscosity and FTIR we found that the added catalyst acted positively to accelerate the reaction but negatively to decrease the molecular weight of PC. The duplicity of the catalyst significantly affects the morphology and thermal properties of the blends, especially for PC matrix blends. It was also verified from the annealing experiments that the products from transesterification reaction, which are expected to locate at interface, does not contribute to prevent static coalescence during annealing.