Enhancing the effectiveness of virtual screening by fusing nearest neighbor lists: A comparison of similarity coefficients

Journal of Chemical Information and Computer Sciences

Volumn 44, Issue 5, 2004, Pages 1840-1848

  Whittle, Martin ^a   Gillet, Valerie J ^a   Willett, Peter ^a   Alex, Alexander ^b   Loesel, Jens ^b  

^a UNIVERSITY OF SHEFFIELD   (United Kingdom)

^b PFIZER GLOBAL RESEARCH AND DEVELOPMENT   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; DATA REDUCTION; DATABASE SYSTEMS; DRUG PRODUCTS; STANDARDS; VIRTUAL REALITY;

ACTIVE COMPOUNDS; BIOACTIVE TARGET STRUCTURES; DATA FUSION; VIRTUAL SCREENING;

COMPUTER SCIENCE;

DRUG;

ARTICLE; CHEMISTRY; COMPARATIVE STUDY;

PHARMACEUTICAL PREPARATIONS;

EID: 5444268169     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci049867x     Document Type: Article

References (17)

1. Johnson, M.; Maggoria, G. M. Concepts and Applications of Molecular Similarity; Wiley: New York, 1990.
2. Buxton, B. F.; Langdon, W. B.; Barrett, S. J. Data fusion by Intelligent Classifier Combination. Measurement Control 2001, 34 (8), 229-234.
3. Ginn, C. M. R.; Willett, P.; Bradshaw, J. Combination of Molecular Similarity Measures Using Data Fusion. Perspec. Drug Discov. Des. 2000, 20, 1-16.
4. Whittle, M.; Willett, P.; Klaffke, W.; van Noort, P. Evaluation of Similarity Measures for Searching the Dictionary of Natural Products Database. J. Chem. Inf. Comput. Sci. 2003, 43, 449-457.
5. Salim, N.; Holliday, J.; Willett, P. Combination of Fingerprint-Based Similarity Coefficients Using Data Fusion. J. Chem. Inf. Comput. Sci. 2003, 43, 435-440.
6. Ng, K. B.; Kantor, P. B. Predicting the Effectiveness of Naïve Data Fusion on the Basis of System Characteristics. J. Am. Soc. Inf. Sci. 2000, 51, 1177-1189.
7. Wald, L. Some Terms of Reference in Data Fusion. IEEE Trans. Geosci. Remote Sens. 1999, 37, 1190-1193.
8. Willett, P.; Barnard, J. M.; Downs, G. M. Chemical Similarity Searching. J. Chem. Inf. Comput. Sci. 1998, 38, 983-996.
9. The BCI software is available from Barnard Chemical Information Ltd. at URL http://www.bci.gb.com/.
10. Holliday, J. D.; Salim, N.; Whittle, M.; Willett, P. Analysis and Display of the Size Dependence of Chemical Similarity Coefficients. J. Chem. Inf. Comput. Sci. 2003, 43, 819-828.
11. Wang, R.; Wang, S. How Does Consensus Scoring Work For Virtual Library Screening? An Idealized Computer Experiment. J. Chem. Inf. Comput. Sci. 2001, 41, 1422-1426.
12. Mazzatorta, P.; Benfenati, E.; Neagu, D.; Gini, G. The Importance of Scaling in Data Mining for Toxicity Prediction. J. Chem. Inf. Comput. Sci. 2002, 42, 1250-1255.
13. Edgar, S. J.; Holliday, J. D.; Willett, P. Effectiveness of Retrieval in Similarity Searches of Chemical Databases: A Review of Performance Measures. J. Mol. Graphics Modell. 2000, 18, 343-357.
14. The MDL Drug Data Report database is available from MDL Information Systems at URL http://www.mdli.com/.
15. The Dictionary of Natural Products database is available from Chapman & Hall/CRC at URL http://www.crcpress.com/.
16. Wilton, D.; Willett, P.; Lawson, K.; Mullier, G. Comparison of Ranking Methods for Virtual Screening in Lead-Discovery Programs. J. Chem. Inf. Comput. Sci. 2003, 43, 469-474.
17. Schuffenhauer, A.; Floersheim, P.; Acklin, P.; Jacoby, E. Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins. J. Chem. Inf. Comput. Sci. 2003, 43, 391-405.