BuildQSAR: A new computer program for QSAR analysis

作     者：de Oliveira, DB Gaudio, AC 

作者机构：Univ Fed Espirito Santo CCE Dept Fis BR-29060900 Vitoria Brazil 

出 版 物：《QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS》 (定量化结构-化学活性关系与综合科学)

年 卷 期：2001年第19卷第6期

页      面：599-601页

核心收录：

学科分类：1007[医学-药学(可授医学、理学学位)] 10[医学] 

主　　题：quantitative structure-activity relationships multiple linear regression QSAR data set computer program regression analysis variable selection Hansch analysis linear parabolic and bilinear models 

摘      要：A new computer program called BuildQSAR has been designed to help the QSAR practitioner on the task of building and analyzing quantitative models through regression analysis. The main part of the program is a spreadsheet, in which the user can enter with the data set composed by the structure definition of the compounds, one or more types of biological activity values and many physicochemical properties. The program has an external data bank, which includes the values of many known substituent parameters. The common tasks that can be performed by the program are: (a) linear, quadratic and bilinear models;(b) graphics analysis;(c) correlation analysis and;(d) hypothesis testing. BuildQSAR can also: (e) build subsets of the data set that include groups of compounds chosen by the user: (f) create new variables, derived from the existing ones, and create many types of indicator variables;(g) build data sets directly from the data bank by selecting the substituents and the variables therein;(h) perform variable selection by systematic search and generic algorithm;(i) perform cross-validation of specific models;(j) eliminate outliers and analyze the resulting model;and others. The program was coded in Delphi 5 and runs in Windows 95/98/00/NT environments.