Welcome to the InfoSci Platform
Interactions Between Weighting Scheme and Similarity Coefficient in Similarity-Based Virtual Screening

Interactions Between Weighting Scheme and Similarity Coefficient in Similarity-Based Virtual Screening

John D. Holliday, Peter Willett, Hua Xiang
Copyright: © 2012 |Volume: 2 |Issue: 2 |Pages: 14
ISSN: 2155-4110|EISSN: 2155-4129|EISBN13: 9781466611122|DOI: 10.4018/ijcce.2012070103
Cite Article Cite Article

MLA

Holliday, John D., et al. "Interactions Between Weighting Scheme and Similarity Coefficient in Similarity-Based Virtual Screening." IJCCE vol.2, no.2 2012: pp.28-41. http://doi.org/10.4018/ijcce.2012070103

APA

Holliday, J. D., Willett, P., & Xiang, H. (2012). Interactions Between Weighting Scheme and Similarity Coefficient in Similarity-Based Virtual Screening. International Journal of Chemoinformatics and Chemical Engineering (IJCCE), 2(2), 28-41. http://doi.org/10.4018/ijcce.2012070103

Chicago

Holliday, John D., Peter Willett, and Hua Xiang. "Interactions Between Weighting Scheme and Similarity Coefficient in Similarity-Based Virtual Screening," International Journal of Chemoinformatics and Chemical Engineering (IJCCE) 2, no.2: 28-41. http://doi.org/10.4018/ijcce.2012070103

Export Reference

Mendeley
Favorite Full-Issue Download

Abstract

Similarity searching is one of the most common methods for ligand-based virtual screening, and is normally carried out using the Tanimoto coefficient with binary fingerprints. However, a recent study has suggested that it may be less appropriate for use with weighted fingerprints in some circumstances. This paper compares the Tanimoto coefficient with other coefficients, and demonstrates that one of these, the cosine coefficient, exhibits a much greater degree of robustness in the face of variations in the nature of the fragment weighting scheme that is being used.

Request Access

You do not own this content. Please login to recommend this title to your institution's librarian or purchase it from the IGI Global bookstore.