References
- J. Gasteiger, "Chemoinformatics: a new field with a long tradition," Analytical and Bioanalytical Chemistry, vol. 384, no. 1, pp. 57-64, 2006. https://doi.org/10.1007/s00216-005-0065-y
- W. P. Walters, M. T. Stahl, and M. A. Murcko, "Virtual screening: an overview," Drug Discovery Today, vol. 3, no. 4, pp. 160-178, 1998. https://doi.org/10.1016/S1359-6446(97)01163-X
- P. Willett, J. M. Barnard, and G. M. Downs, "Chemical similarity searching," Journal of Chemical Information and Computer Sciences, vol. 38, no. 6, pp. 983-996, 1998. https://doi.org/10.1021/ci9800211
- J. Hert, P. Willett, D. J. Wilton, P. Acklin, K. Azzaoui, E. Jacoby, and A. Schuffenhauer, "Enhancing the effectiveness of similarity-based virtual screening using nearest-neighbor information," Journal of Medicinal Chemistry, vol. 48, no. 22, pp. 7049-7054, 2005. https://doi.org/10.1021/jm050316n
- P. Willett, "Combination of similarity rankings using data fusion," Journal of Chemical Information and Modeling, vol. 53, no. 1, pp. 1-10, 2013. https://doi.org/10.1021/ci300547g
- J. Hert, P. Willett, D. J. Wilton, P. Acklin, K. Azzaoui, E. Jacoby, and A. Schuffenhauer, "Comparison of fingerprint-based methods for virtual screening using multiple bioactive reference structures," Journal of Chemical Information and Computer Sciences, vol. 44, no. 3, pp. 1177-1185, 2004. https://doi.org/10.1021/ci034231b
- M. Whittle, V. J. Gillet, P. Willett, A. Alex, and J. Loesel, "Enhancing the effectiveness of virtual screening by fusing nearest neighbor lists: a comparison of similarity coefficients," Journal of Chemical Information and Computer Sciences, vol. 44, no. 5, pp. 1840-1848, 2004. https://doi.org/10.1021/ci049867x
- M. Vogt and J. Bajorath, "Chemoinformatics: a view of the field and current trends in method development," Bioorganic & Medicinal Chemistry, vol. 20, no. 18, pp. 5317-5323, 2012. https://doi.org/10.1016/j.bmc.2012.03.030
- I. Sanchez-Linares, H. Perez-Sanchez, and J. M. Garcia, "Accelerating grid kernels for virtual screening on graphics processing units," in Applications, Tools, and Techniques on the Road to Exascale Computing. Amsterdam: IOS Press, 2001, pp. 413-420.
- M. Maggioni, M. D. Santambrogio, and J. Liang, "GPU-accelerated chemical similarity assessment for large scale databases," Procedia Computer Science, vol. 4, pp. 2007-2016, 2011. https://doi.org/10.1016/j.procs.2011.04.219
- R. Lambert, "An introduction to Derwent World Drug Index," in EuroMug 2000, Cambridge, UK, 2000.
- D. S. Wishart, C. Knox, A. C. Guo, S. Shrivastava, M. Hassanali, P. Stothard, Z. Chang, and J. Woolsey, "DrugBank: a comprehensive resource for in silico drug discovery and exploration," Nucleic Acids Research, vol. 34(Suppl 1), pp. D668-D672, 2006. https://doi.org/10.1093/nar/gkj067
- C. Southan, P. Varkonyi, and S. Muresan, "Quantitative assessment of the expanding complementarity between public and commercial databases of bioactive compounds," Journal of Cheminformatics, vol. 1, article no. 10, 2009.
- S. O. Jonsdottir, F. S. Jorgensen, and S. Brunak, "Prediction methods and databases within chemoinformatics: emphasis on drugs and drug candidates," Bioinformatics, vol. 21, no. 10, pp. 2145-2160, 2005. https://doi.org/10.1093/bioinformatics/bti314
- J. Gasteiger and T. Engel, Chemoinformatics: A Textbook. Weinheim: Wiley-VCH, 2003
- P. Willett, "Similarity-based virtual screening using 2D fingerprints," Drug Discovery Today, vol. 11, no. 23, pp. 1046-1053, 2006. https://doi.org/10.1016/j.drudis.2006.10.005
- D. Rogers and M. Hahn, "Extended-connectivity fingerprints," Journal of Chemical Information and Modeling, vol. 50, no. 5, pp. 742-754, 2010. https://doi.org/10.1021/ci100050t
- M. Hassan, R. D. Brown, S. Varma-O'Brien, and D. Rogers, "Cheminformatics analysis and learning in a data pipelining environment," Molecular Diversity, vol. 10, no. 3, pp. 283-299, 2006. https://doi.org/10.1007/s11030-006-9041-5
- N. Salim, J. Holliday, and P. Willett, "Combination of fingerprint-based similarity coefficients using data fusion," Journal of Chemical Information and Computer Sciences, vol. 43, no. 2, pp. 435-442, 2003. https://doi.org/10.1021/ci025596j
- P. H. Sneath and R. R. Sokal, Numerical Taxonomy: The Principles and Practice of Numerical Classification. San Francisco, CA: W. H. Freeman, 1973.
- A. R. Leach and V. J. Gillet, An Introduction to Chemoinformatics. Dordrecht: Springer, 2007.
- D. Bajusz, A. Racz, and K. Heberger, "Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?," Journal of Cheminformatics, vol. 7, article no. 20, 2015.
- N. Malim, Y. Pei-Chia, and S. M. Arif, "New strategy for turbo similarity searching: implementation and testing," in Proceedings of 2013 International Conference on Advanced Computer Science and Information Systems (ICACSIS), Bali, Indonesia, 2013, pp. 179-184.
- A. A. Zainal, N. Yusri, N. Malim, and S. M. Arif, "The influence of similarity measures and fusion rules toward turbo similarity searching," Procedia Technology, vol. 11, pp. 823-833, 2013. https://doi.org/10.1016/j.protcy.2013.12.264
- E. J. Otoo and D. Rotem, "Parallel access of out-of-core dense extendible arrays," in Proceedings of 2007 IEEE International Conference on Cluster Computing, Austin, TX, 2007, pp. 31-40.
- N. Malim, "Enhancing similarity searching," Ph.D. dissertation, University of Sheffield, UK, 2011.