By a News Reporter-Staff News Editor at Biotech Week -- Investigators discuss new findings in Central Nervous System. According to news originating from Tehran, Iran, by NewsRx correspondents, research stated, "A total of 21833 inhibitors of the central nervous system (CNS) were collected from Binding-database and analyzed using discriminant analysis (DA) techniques. A combination of genetic algorithm and quadratic discriminant analysis (GA-QDA) was proposed as a tool for the classification of molecules based on their therapeutic targets and activities."
Our news journalists obtained a quote from the research from the Department of Analytical Chemistry, "The results indicated that the one-against-one (OAO) QDA classifiers correctly separate the molecules based on their therapeutic targets and are comparable with support vector machines. These classifiers help in charting the chemical space of the CNS inhibitors and finding specific subspaces occupied by particular classes of molecules. As a next step, the classification models were used as virtual filters for screening of random subsets of PUBCHEM and ZINC databases. The calculated enrichment factors together with the area under curve values of receiver operating characteristic curves showed that these classifiers are good candidates to speed up the early stages of drug discovery projects. The relative distances of the center of active classes of biosimilar molecules calculated by OAO classifiers were used as indices for sorting the compound databases."
According to the news editors, the research concluded: "The results revealed that, the multiclass classification models in this work circumvent the definition inactive sets for virtual screening and are useful for compound retrieval analysis in Chemoinformatics."
For more information on this research see: Integrated One-Against-One Classifiers as Tools for Virtual Screening of Compound Databases: A Case Study with CNS Inhibitors. Molecular Informatics, 2013;32(8):742-753. Molecular Informatics can be contacted at: Wiley-V C H Verlag Gmbh, Boschstrasse 12, D-69469 Weinheim, Germany. (Wiley-Blackwell - www.wiley.com/; Molecular Informatics - onlinelibrary.wiley.com/journal/10.1002/(ISSN)1868-1751)
The news correspondents report that additional information may be obtained from M. Jalali-Heravi, Chem & Chem Engn Res Center Iran, Dept. of Analyt Chem, Tehran, Iran. Additional authors for this research include A. Mani-Varnosfaderani and A. Valadkhani (see also Central Nervous System).
Keywords for this news article include: Iran, Asia, Tehran, Central Nervous System
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