Document Detail


Cluster based SVR-QSAR modelling for HTS records: An implementation for anticancer leads against human breast cancer.
MedLine Citation:
PMID:  23488974     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
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.
Authors:
Om Prakash; Feroz Khan
Related Documents :
22711774 - Image feature extraction in encrypted domain with privacy-preserving sift.
24329474 - Computing the length of the shortest telomere in the nucleus.
20422054 - A two-dimensional simulation model of the bicoid gradient in drosophila.
22621674 - Text summarization as a decision support aid.
21305364 - Models and simulation of 3d neuronal dendritic trees using bayesian networks.
12769554 - Quantum mechanical models correlating structure with selectivity: predicting the enanti...
Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2013-3-14
Journal Detail:
Title:  Combinatorial chemistry & high throughput screening     Volume:  -     ISSN:  1875-5402     ISO Abbreviation:  Comb. Chem. High Throughput Screen.     Publication Date:  2013 Mar 
Date Detail:
Created Date:  2013-3-15     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9810948     Medline TA:  Comb Chem High Throughput Screen     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Affiliation:
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.
Export Citation:
APA/MLA Format     Download EndNote     Download BibTex
MeSH Terms
Descriptor/Qualifier:

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine


Previous Document:  The importance of pro-inflammatory and anti-inflammatory cytokines in Pneumocystis jirovecii pneumon...
Next Document:  Effect of Cover Brine Type on the Quality of Meat from Herring Marinades.