Development of in silico fragment-based drug design method for rational drug discovery
Project/Area Number |
15K07899
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Research Category |
Grant-in-Aid for Scientific Research (C)
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Allocation Type | Multi-year Fund |
Section | 一般 |
Research Field |
Physical pharmacy
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Research Institution | Kitasato University |
Principal Investigator |
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Co-Investigator(Renkei-kenkyūsha) |
YAMAOTSU Noriyuki 北里大学, 薬学部, 講師 (60230322)
NAKAGOME Izumi 北里大学, 薬学部, 助教 (30237242)
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Project Period (FY) |
2015-04-01 – 2018-03-31
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Project Status |
Completed (Fiscal Year 2017)
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Budget Amount *help |
¥4,680,000 (Direct Cost: ¥3,600,000、Indirect Cost: ¥1,080,000)
Fiscal Year 2017: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2016: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2015: ¥2,860,000 (Direct Cost: ¥2,200,000、Indirect Cost: ¥660,000)
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Keywords | in silico 創薬手法 / フラグメントマッピング法 / SBDD / FBDD / ドラッグデザイン / イン・シリコ / フラグメントマッピング / 3D-Pharmacophore / バーチャルスクリーニング |
Outline of Final Research Achievements |
Here, we propose an in silico fragment-mapping method as a potential tool for Fragment-based drug discovery (FBDD). For this method, we created a database named Canonical Subsite-Fragment DataBase (CSFDB) and developed a knowledge-based fragment-mapping program, Fsubsite. CSFDB consists of various pairs of subsite-fragment derived from X-ray crystal structures of known protein-ligand complexes. Using three-dimensional similarity-matching between subsites on one protein and another, Fsubsite compares the surface of a target protein with subsites in CSFDB. When a local topography similar to the subsite is found on the surface, Fsubsite places a fragment combined with the subsite in CSFDB on the target protein. When all subsites in CSFDS are examined, the fragment-mapping onto the target protein is completed. As a result of several validations of the method, we are sure that the in silico fragment-mapping method is a useful tool for computational structure-based drug design and FBDD.
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Report
(4 results)
Research Products
(14 results)
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[Journal Article] In silico analyses of essential interactions of iminosugars with the Hex A active site and evaluation of their pharmacological chaperone effects for Tay?Sachs disease2017
Author(s)
Kato, A., Nakagome, I., Nakagawa, S., Kinami, K., Adachi, I., Jenkinson, S. F., Desire, J., Bleriot, Y., Nash, R. J., Fleet, G. W. J., Hirono, S.
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Journal Title
Organic & Biomolecular Chemistry
Volume: 15
Issue: 44
Pages: 9297-9304
DOI
Related Report
Peer Reviewed / Open Access / Int'l Joint Research
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