InsectiPAD: A Web Tool Dedicated to Exploring Physicochemical Properties and Evaluating Insecticide-Likeness of Small Molecules.

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作者信息关键词期刊信息基础信息归属信息摘要

成果类型：

期刊论文

作者：

Jia, Chen-Yang;Wang, Fan;Hao, Ge-Fei*;Yang, Guang-Fu*（杨光富）

通讯作者：

Hao, Ge-Fei;Yang, Guang-Fu（杨光富）

作者机构：

[Yang, Guang-Fu; Jia, Chen-Yang; Hao, Ge-Fei; Yang, GF; Wang, Fan] Cent China Normal Univ, Coll Chem, Minist Educ, Key Lab Pesticide & Chem Biol, Wuhan 430079, Hubei, Peoples R China.

[Yang, Guang-Fu; Jia, Chen-Yang; Hao, Ge-Fei; Yang, GF; Wang, Fan] Cent China Normal Univ, Int Joint Res Ctr Intelligent Biosensor Technol &, Wuhan 430079, Hubei, Peoples R China.

[Yang, Guang-Fu] Collaborat Innovat Ctr Chem Sci & Engn, Tianjin 300072, Peoples R China.

通讯机构：

[Yang, Guang-Fu; Hao, GF; Yang, GF] C

Cent China Normal Univ, Coll Chem, Minist Educ, Key Lab Pesticide & Chem Biol, Wuhan 430079, Hubei, Peoples R China.

Cent China Normal Univ, Int Joint Res Ctr Intelligent Biosensor Technol &, Wuhan 430079, Hubei, Peoples R China.

Collaborat Innovat Ctr Chem Sci & Engn, Tianjin 300072, Peoples R China.

语种：

英文

关键词：

Insecticides;Drug discovery;Interactive platform;Negative samples;Qualitative analysis;Scoring functions;Small molecules;Web tools;Physicochemical properties;insecticide;chemical phenomena;chemistry;conformation;drug database;Internet;molecular model;procedures;Chemical Phenomena;Cheminformatics;Databases, Pharmaceutical;Insecticides;Internet;Models, Molecular;Molecular Conformation

期刊：

Journal of Chemical Information and Modeling

ISSN：

1549-9596

年：

2019

卷：

期：

页码：

630-635

DOI：

10.1021/acs.jcim.8b00843

基金类别：

National Key RD Program [2017YFD0200501]; National Natural Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [21837001, 21772059]; A Foundation for the Author of National Excellent Doctoral Dissertation of PR ChinaFoundation for the Author of National Excellent Doctoral Dissertation of China [201472]

机构署名：

本校为第一且通讯机构

院系归属：

化学学院

摘要：

The concept of insecticide-likeness is valuable to select more promising lead candidates during the early stages of drug discovery. We analyzed the physicochemical properties of commercial insecticides and optimized available drug-likeness scoring functions to quantitatively evaluate the insecticidal-like potential of compounds. An interactive platform named Insecticide Physicochemical-properties Analysis Database (InsectiPAD) was developed, which covers 495 approved insecticides and over 22200 related physicochemical properties. More important...

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InsectiPAD: A Web Tool Dedicated to Exploring Physicochemical Properties and Evaluating Insecticide-Likeness of Small Molecules.

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