Abstract:
:Molecular descriptors represent structural and physicochemical features of compounds. They have been extensively used for developing statistical models, such as quantitative structure activity relationship (QSAR) and artificial neural networks (NN), for computer prediction of the pharmacodynamic, pharmacokinetic, or toxicological properties of compounds from their structure. While computer programs have been developed for computing molecular descriptors, there is a lack of a freely accessible one. We have developed a web-based server, MODEL (Molecular Descriptor Lab), for computing a comprehensive set of 3,778 molecular descriptors, which is significantly more than the approximately 1,600 molecular descriptors computed by other software. Our computational algorithms have been extensively tested and the computed molecular descriptors have been used in a number of published works of statistical models for predicting variety of pharmacodynamic, pharmacokinetic, and toxicological properties of compounds. Several testing studies on the computed molecular descriptors are discussed. MODEL is accessible at http://jing.cz3.nus.edu.sg/cgi-bin/model/model.cgi free of charge for academic use.
journal_name
Biotechnol Bioengjournal_title
Biotechnology and bioengineeringauthors
Li ZR,Han LY,Xue Y,Yap CW,Li H,Jiang L,Chen YZdoi
10.1002/bit.21214subject
Has Abstractpub_date
2007-06-01 00:00:00pages
389-96issue
2eissn
0006-3592issn
1097-0290journal_volume
97pub_type
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