Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.

导出 OA

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第一作者： Hongmao,Sun

第一单位： National Center for Advancing Translational Sciences (NCATS), 9800 Medical Center Dr., Rockville, MD 20850, United States. Electronic address: hongmao.sun@nih.gov.

作者： Hongmao,Sun ^[1] ; Pranav,Shah ^[2] ; Kimloan,Nguyen ^[2] ; Kyeong Ri,Yu ^[2] ; Ed,Kerns ^[2] ; Md,Kabir ^[2] ; Yuhong,Wang ^[2] ; Xin,Xu ^[3]

作者单位： National Center for Advancing Translational Sciences (NCATS), 9800 Medical Center Dr., Rockville, MD 20850, United States. Electronic address: hongmao.sun@nih.gov. ^[1] National Center for Advancing Translational Sciences (NCATS), 9800 Medical Center Dr., Rockville, MD 20850, United States. ^[2] National Center for Advancing Translational Sciences (NCATS), 9800 Medical Center Dr., Rockville, MD 20850, United States. Electronic address: xin.xu3@nih.gov. ^[3]

关键词 Atom typing descriptors In silico ADME model Kinetic solubility Prediction Support vector classification (SVC)

主题词药物发现(Drug Discovery);有机化学品(Organic Chemicals);药用制剂(Pharmaceutical Preparations);溶解度(Solubility)

DOI 10.1016/j.bmc.2019.05.037

PMID 31176566

发布时间 2021-07-14

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