한국생물정보학회:학술대회논문집 (Proceedings of the Korean Society for Bioinformatics Conference)
- 한국생물정보시스템생물학회 2005년도 BIOINFO 2005
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- Pages.134-138
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- 2005
Property-based Design of Ion-Channel-Targeted Library
- Ahn, Ji-Young (Division of Drug Discovery, Research Institute of Bioinformatics & Molecular Design) ;
- Nam, Ky-Youb (Division of Drug Discovery, Research Institute of Bioinformatics & Molecular Design) ;
- Chang, Byung-Ha (Department of Chemical Genomics, Information & Data Revolution Technology Inc.) ;
- Yoon, Jeong-Hyeok (Department of Chemical Genomics, Information & Data Revolution Technology Inc.) ;
- Cho, Seung-Joo (Biochemicals Research Center, Division of Life Science, Korea Institute of Science and Technology) ;
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Koh, Hun-Yeong
(Biochemicals Research Center, Division of Life Science, Korea Institute of Science and Technology)
;
- No, Kyoung-Tai (Department of Biotechnology, Yousei University)
- 발행 : 2005.09.22
초록
The design of ion channel targeted library is a valuable methodology that can aid in the selection and prioritization of potential ion channel-likeness for ion-channel-targeted bio-screening from large commercial available chemical pool. The differences of property profiling between the 93 ion-channel active compounds from MDDR and CMC database and the ACDSC compounds were classified by suitable descriptors calculated with preADME software. Through the PCA, clustering, and similarity analysis, the compounds capable of ion channel activity were defined in ACDSC compounds pool. The designed library showed a tendency to follow the property profile of ion-channel active compounds and can be implemented with great time and economical efficiencies of ligand-based drug design or virtual high throughput screening from an enormous small molecule space.
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