| Cluster based SVR-QSAR modelling for HTS records: An implementation for anticancer leads against human breast cancer. | |
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MedLine Citation:
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PMID: 23488974 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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Bioassay record of High Throughput Screening (HTS) contains compounds with high diversity. This high diversity in molecules causes an intense non-linearity into the molecular descriptors set. So to build a QSAR model covering the diversity in molecular structure is a tedious task. In the present work, a method has been proposed to extract information about pharmacophores covering a larger area in the HTS record and development of Support Vector Regression (SVR) QSAR model considering extracted pharmacophores specified to the cell line or target. A probabilistic approach has also been proposed to evaluate the authenticity of predictions made by QSAR model. The developed method has been used for virtual screening of library molecules. The advantage of this protocol is that, it is beneficial for a very large dataset. The proposed method has the capability to extract pharmacophore information from any HTS data. Additionally, this will be advantageous for the development of précised virtual screening model on the basis of high throughput screening data. |
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Authors:
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Om Prakash; Feroz Khan |
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Publication Detail:
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Type: JOURNAL ARTICLE Date: 2013-3-14 |
Journal Detail:
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Title: Combinatorial chemistry & high throughput screening Volume: - ISSN: 1875-5402 ISO Abbreviation: Comb. Chem. High Throughput Screen. Publication Date: 2013 Mar |
Date Detail:
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Created Date: 2013-3-15 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9810948 Medline TA: Comb Chem High Throughput Screen Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
Affiliation:
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Metabolic and Structural Biology Department, CSIR-Central Institute of Medicinal and Aromatic Plants, P.O.-CIMAP, Kukrail Picnic Spot Road, Lucknow-226015 (U.P.), INDIA. f.khan@cimap.res.in. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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