Computational methods for the quantitative prediction of drug properties약물 특성의 정량적인 예측을 위한 계산 방법

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Recently, there have been many computational approaches to save the expensive cost and time paid for a long drug discovery process. The computational methods usually tried to predict important drug properties such as drug toxicity in advance in order to select more qualified drug candidates. However, in spite of the importance, there is still plenty of room to develop efficient prediction-tools. Accordingly, in this study, I tried to develop the computational methods for the quantitative prediction of three important drug properties: multi-modal binding propensity, drug toxicity, and drug targets. At first, the basal studies which helped to question the existence of multi-modal binding molecules would be introduced. From the studies, I tried to answer the following questions: how much ligand and binding site are associated with protein function, and how ligands themselves are related to each other in terms of binding site because the systematic study about ligand structure, binding site, target function might reveal the important information about drug binding mechanism. For this, binding similarity network of ligand was presented, with the network analysis. The results showed that the ligand binding site and function were closely related (conservation-ratio 81%), and showed strong conservative tendency to function in line with ligand structure similarity. In addition, hubs ligands were also investigated in terms of their functional role in the binding similarity network. The ligand network analysis also suggested that some ligands showed promiscuous binding property which made questions whether the promiscuous binding property could be predicted and there existed the features determining the behavior. For this, the binding sites for all ligands in PDB were clustered by binding site similarity and the ligands that bind to many dissimilar binding sites were defined as multi-modal binding ligands. In addition, the quantified importance measures for global and l...
Advisors
Kim, Dong-Supresearcher김동섭researcher
Description
한국과학기술원 : 바이오및뇌공학과,
Publisher
한국과학기술원
Issue Date
2011
Identifier
466345/325007  / 020075062
Language
eng
Description

학위논문(박사) - 한국과학기술원 : 바이오및뇌공학과, 2011.2, [ viii, 181 p. ]

Keywords

in vivo toxicity; ligand network; binding site; drug property; drug target; 대상 단백질; 약물 타겟; 네트워크; 약물 결합 자리; 약물 독성

URI
http://hdl.handle.net/10203/27089
Link
http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=466345&flag=dissertation
Appears in Collection
BiS-Theses_Ph.D.(박사논문)
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