Similarity-based approaches to virtual screening. (1st June 2003)
- Record Type:
- Journal Article
- Title:
- Similarity-based approaches to virtual screening. (1st June 2003)
- Main Title:
- Similarity-based approaches to virtual screening
- Authors:
- Willett, P.
- Abstract:
- Abstract : Current similarity measures for virtual screening are based on the use of molecular fingerprints and the Tanimoto coefficient. This paper describes two ways in which one can increase the effectiveness of similarity-based virtual screening: using similarity coefficients other than the Tanimoto coefficient for the comparison of molecular fingerprints; and using a graph-theoretic similarity measure based on the largest substructure common to a pair of molecules.
- Is Part Of:
- Biochemical Society transactions. Volume 31:Number 3(2003)
- Journal:
- Biochemical Society transactions
- Issue:
- Volume 31:Number 3(2003)
- Issue Display:
- Volume 31, Issue 3 (2003)
- Year:
- 2003
- Volume:
- 31
- Issue:
- 3
- Issue Sort Value:
- 2003-0031-0003-0000
- Page Start:
- 603
- Page End:
- 606
- Publication Date:
- 2003-06-01
- Subjects:
- chemical database -- fingerprint -- maximum common substructure -- molecular similarity -- similarity searching -- Tanimoto coefficient -- virtual screening
Biochemistry -- Congresses
572 - Journal URLs:
- https://portlandpress.com/biochemsoctrans ↗
- DOI:
- 10.1042/bst0310603 ↗
- Languages:
- English
- ISSNs:
- 0300-5127
- Deposit Type:
- Legaldeposit
- View Content:
- Available online (eLD content is only available in our Reading Rooms) ↗
- Physical Locations:
- British Library HMNTS - ELD Digital store
- Ingest File:
- 16145.xml