BioPPSy: An Open-Source Platform for QSAR/QSPR Analysis

被引：9
|
作者：
Enciso, Marta [1 ]
Meftahi, Nastaran [1 ]
Walker, Michael L. [1 ]
Smith, Brian J. [1 ]
机构：
[1] La Trobe Univ, La Trobe Inst Mol Sci, Dept Chem & Phys, Bundoora, Vic 3086, Australia
来源：
PLOS ONE | 2016年 / 11卷 / 11期
基金：
澳大利亚研究理事会;
关键词：
POLAR SURFACE-AREA; AQUEOUS SOLUBILITY; DRUG DISCOVERY; ORGANIC-COMPOUNDS; ADME EVALUATION; DIVERSE SET; PREDICTION; PERMEABILITY; TRANSPORT; MOLECULES;
D O I：
10.1371/journal.pone.0166298
中图分类号：
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号：
07 ; 0710 ; 09 ;
摘要：
The reliability of quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR) models is often difficult to assess due to the problems of accessing the tools and data used to build the models. We present here BioPPSy, which aims to fill this gap by providing an easy-to-use open-source software platform. We demonstrate the program capabilities by calculating three key properties used in drug discovery, aqueous solubility, Caco-2 cell permeability and blood-brain barrier permeability. A comparison is made with a number of previously reported methods, taken from the literature, for each property.
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收藏
页数：11
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