정량적 구조-활성 상관 관계와 생리학 기반 약물동태를 사용한 새로운 선도물질 최적화 전략

The purpose of this study is to demonstrate how lead compounds are best optimized with the application of in silico QSAR and PBPK modeling at the early drug discovery stage. Several predictive QSAR models such as $IC_{50}$ potency model, intrinsic clearance model and brain penetration model were bui...

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Bibliographic Details
Published inYaghag-hoi-ji Vol. 59; no. 4; pp. 151 - 157
Main Authors 변진주(Jin-Ju Byeon), 박민호(Min-Ho Park), 신석호(Seok-Ho Shin), 신영근(Young Geun Shin)
Format Journal Article
LanguageKorean
Published The Pharmaceutical Society Of Korea 31.08.2015
대한약학회
Subjects
약학
ADMET predictorTM
GastroPlusTM
QSAR modeling
lead optimization
StarDropTM
PBPK modeling
GastroPlus^{TM}
ADMET $predictor^{TM}
StarDrop^{TM}
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ISSN0377-9556
2383-9457

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Summary:The purpose of this study is to demonstrate how lead compounds are best optimized with the application of in silico QSAR and PBPK modeling at the early drug discovery stage. Several predictive QSAR models such as $IC_{50}$ potency model, intrinsic clearance model and brain penetration model were built and applied to a set of virtually synthesized library of the BACE1 inhibitors. Selected candidate compounds were also applied to the PBPK modeling for comparison between the predicted animal pharmacokinetic parameters and the observed ones in vivo. This novel lead optimization strategy using QSAR and PBPK modelings could be helpful to expedite the drug discovery process.
Bibliography:KISTI1.1003/JNL.JAKO201528660943362
G704-000392.2015.59.4.002
ISSN:0377-9556
2383-9457