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Ligand-based virtual screening using fuzzy correlation coefficient

Selection and identification of a subset of compounds from libraries or databases, which are likely to possess a desired biological activity is the main target of ligand-based virtual screening approaches. The main challenge of such approaches is achieving of high recall of active molecules. In this...

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Main Authors: Ahmed, Ali, Abdo, Ammar, Salim, Naomie
Format: Article
Published: IJCA Journal 2011
Subjects:
QA75 Electronic computers. Computer science
Online Access:http://eprints.utm.my/id/eprint/39951/
https://www.ijcaonline.org/volume19/number9/pxc3873158.pdf
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spelling my.utm.399512019-03-05T01:38:21Z http://eprints.utm.my/id/eprint/39951/ Ligand-based virtual screening using fuzzy correlation coefficient Ahmed, Ali Abdo, Ammar Salim, Naomie QA75 Electronic computers. Computer science Selection and identification of a subset of compounds from libraries or databases, which are likely to possess a desired biological activity is the main target of ligand-based virtual screening approaches. The main challenge of such approaches is achieving of high recall of active molecules. In this paper we presented fuzzy correlation coefficients (FCC), which is used as a similarity coefficient. The new approach is bas ed on mutually dependent between molecular features, while most common approaches (Tanimoto, Bayesian and other coefficients) based on mutually independent between features. Our experiments have shown that the new coefficient increases the recall of active molecules in high diversity database compared with other correlation coefficients and Tanimoto. IJCA Journal 2011 Article PeerReviewed Ahmed, Ali and Abdo, Ammar and Salim, Naomie (2011) Ligand-based virtual screening using fuzzy correlation coefficient. International Journal of Computer Applications, 19 (9). pp. 38-43. ISSN 0975-8887 https://www.ijcaonline.org/volume19/number9/pxc3873158.pdf
institution Universiti Teknologi Malaysia
building UTM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Teknologi Malaysia
content_source UTM Institutional Repository
url_provider http://eprints.utm.my/
topic QA75 Electronic computers. Computer science
spellingShingle QA75 Electronic computers. Computer science
Ahmed, Ali
Abdo, Ammar
Salim, Naomie
Ligand-based virtual screening using fuzzy correlation coefficient
description Selection and identification of a subset of compounds from libraries or databases, which are likely to possess a desired biological activity is the main target of ligand-based virtual screening approaches. The main challenge of such approaches is achieving of high recall of active molecules. In this paper we presented fuzzy correlation coefficients (FCC), which is used as a similarity coefficient. The new approach is bas ed on mutually dependent between molecular features, while most common approaches (Tanimoto, Bayesian and other coefficients) based on mutually independent between features. Our experiments have shown that the new coefficient increases the recall of active molecules in high diversity database compared with other correlation coefficients and Tanimoto.
format Article
author Ahmed, Ali
Abdo, Ammar
Salim, Naomie
author_facet Ahmed, Ali
Abdo, Ammar
Salim, Naomie
author_sort Ahmed, Ali
title Ligand-based virtual screening using fuzzy correlation coefficient
title_short Ligand-based virtual screening using fuzzy correlation coefficient
title_full Ligand-based virtual screening using fuzzy correlation coefficient
title_fullStr Ligand-based virtual screening using fuzzy correlation coefficient
title_full_unstemmed Ligand-based virtual screening using fuzzy correlation coefficient
title_sort ligand-based virtual screening using fuzzy correlation coefficient
publisher IJCA Journal
publishDate 2011
url http://eprints.utm.my/id/eprint/39951/
https://www.ijcaonline.org/volume19/number9/pxc3873158.pdf
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score 13.211869

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