MolDIA: XML based system of molecular diversity analysis towards virtual screening and QSPR

SAR and QSAR in Environmental Research
Ana G MaldonadoBo-Tao Fan

Abstract

In this paper a new chemoinformatics tool for Molecular Diversity Analysis (MolDIA) is introduced. The objective of this system is the analysis of molecular similarity and diversity through the treatment of structural and physicochemical information. Current needs for chemical databases include the analysis, the management and the retrieval of chemical information. The implementation of eXtended Markup Languages (XML) is proposed as a basis for representing and structuring the chemical information contained in data structures and databases. The adequate descriptor vector and related physicochemical properties have been defined and constructed. The benefits of XML in chemoinformatics are discussed, as well as, the applications of this system in a virtual screening environment.

References

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May 28, 2003·Journal of Chemical Information and Computer Sciences·John D HollidayPeter Willett
Jan 13, 2006·Molecular Diversity·Ana G MaldonadoBo-Tao Fan

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Citations

Oct 27, 2007·Journal of Chemical Information and Modeling·Manuel Urbano-CuadradoCarles Bo
Nov 6, 2007·Journal of Chemical Information and Modeling·Ana G MaldonadoBo-Tao Fan

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