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

†Presented at CMTPI 2005: Computational Methods in Toxicology and Pharmacology Integrating Internet Resources (Shanghai, China, October 29–November 1, 2005).

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.

†Presented at CMTPI 2005: Computational Methods in Toxicology and Pharmacology Integrating Internet Resources (Shanghai, China, October 29–November 1, 2005).

Keywords:

• Molecular similarity
• Molecular diversity
• eXtended Markup Languages (XML)
• High throughput virtual screening
• Chemical information

Notes

†Presented at CMTPI 2005: Computational Methods in Toxicology and Pharmacology Integrating Internet Resources (Shanghai, China, October 29–November 1, 2005).