지원사업
학술연구/단체지원/교육 등 연구자 활동을 지속하도록 DBpia가 지원하고 있어요.
커뮤니티
연구자들이 자신의 연구와 전문성을 널리 알리고, 새로운 협력의 기회를 만들 수 있는 네트워킹 공간이에요.
초록· 키워드
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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.
목차
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참고문헌 (15)
참고문헌 신청
Wenlock, M. C / 2003 / A comparison of physiochemical property profiles of development and marketed oral drugs / J. Med. Chem 46:1250
Gleeson, M. P / 2011 / Probing the links between in vitro potency, ADMET and physicochemical parameters / Nat. Rev. Drug Discov 10:197
Kenny, J. R / 2013 / Predictive DMPK: in silico ADME predictions in drug discovery / Mol. Pharm 10:1151
Jones, H / 2013 / Basic concepts in physiologically based pharmacokinetic modeling in drug discovery and development. CPT Pharmacometrics Syst / Pharmacol 2:e63
Grime, K. H / 2013 / Application of in silico, in vitro and preclinical pharmacokinetic data for the effective and efficient prediction of human pharmacokinetics / Mol. Pharm 10:1191
Gleeson, M. P / 2011 / Probing the links between in vitro potency, ADMET and physicochemical parameters / Nat. Rev. Drug Discov 10:197
Kenny, J. R / 2013 / Predictive DMPK: in silico ADME predictions in drug discovery / Mol. Pharm 10:1151
Jones, H / 2013 / Basic concepts in physiologically based pharmacokinetic modeling in drug discovery and development. CPT Pharmacometrics Syst / Pharmacol 2:e63
Grime, K. H / 2013 / Application of in silico, in vitro and preclinical pharmacokinetic data for the effective and efficient prediction of human pharmacokinetics / Mol. Pharm 10:1191
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