Please use this identifier to cite or link to this item: https://doi.org/10.1002/bit.21214
Title: MODEL - Molecular descriptor lab: A web-based server for computing structural and physicochemical features of compounds
Authors: Li, Z.R. 
Han, L.Y. 
Xue, Y.
Yap, C.W. 
Li, H. 
Jiang, L. 
Chen, Y.Z. 
Keywords: Molecular descriptors
Pharmacodynamic
Pharmacokinetic
QSAR
QSPR
Statistical learning methods
Structural diversity
Toxicology
Issue Date: 1-Jun-2007
Source: Li, Z.R., Han, L.Y., Xue, Y., Yap, C.W., Li, H., Jiang, L., Chen, Y.Z. (2007-06-01). MODEL - Molecular descriptor lab: A web-based server for computing structural and physicochemical features of compounds. Biotechnology and Bioengineering 97 (2) : 389-396. ScholarBank@NUS Repository. https://doi.org/10.1002/bit.21214
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 ∼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. © 2006 Wiley Periodicals, Inc.
Source Title: Biotechnology and Bioengineering
URI: http://scholarbank.nus.edu.sg/handle/10635/53040
ISSN: 00063592
DOI: 10.1002/bit.21214
Appears in Collections:Staff Publications

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