Comparison of algorithms for dissimilarity-based compound selection Export

@article{citeulike:2218489, abstract = {Dissimilarity-based compound selection has been suggested as an effective method for selecting structurally diverse subsets of chemical databases. This article reports a comparison of several maximum-dissimilarity and sphere-exclusion algorithms for dissimilarity-based selection. The effectiveness of the algorithms is quantified by the numbers of biological activity classes identified in subsets selected from the World Drugs Index database, and by the numbers of active compounds identified in feedback searches of this database. The experiments demonstrate the general effectiveness and efficiency of the MaxMin algorithm.}, author = {Snarey, Michael and Terrett, Nicholas K. and Willett, Peter and Wilton, David J.}, citeulike-article-id = {2218489}, citeulike-linkout-0 = {http://dx.doi.org/10.1016/S1093-3263(98)00008-4}, citeulike-linkout-1 = {http://linkinghub.elsevier.com/retrieve/pii/S1093-3263(98)00008-4}, citeulike-linkout-2 = {http://www.sciencedirect.com/science/article/B6TGP-3V8D98P-4/2/6c70a6042e9b2ce3b82a236f6ff596fe}, doi = {10.1016/S1093-3263(98)00008-4}, journal = {Journal of Molecular Graphics and Modelling}, keywords = {cheminformatics, clustering, library\_design, virtual\_screening}, month = {December}, number = {6}, pages = {372--385}, posted-at = {2008-09-17 14:23:36}, priority = {4}, title = {Comparison of algorithms for dissimilarity-based compound selection}, url = {http://dx.doi.org/10.1016/S1093-3263(98)00008-4}, volume = {15}, year = {1997} }

TY - JOUR ID - citeulike:2218489 L3 - citeulike-article-id:2218489 N2 - Dissimilarity-based compound selection has been suggested as an effective method for selecting structurally diverse subsets of chemical databases. This article reports a comparison of several maximum-dissimilarity and sphere-exclusion algorithms for dissimilarity-based selection. The effectiveness of the algorithms is quantified by the numbers of biological activity classes identified in subsets selected from the World Drugs Index database, and by the numbers of active compounds identified in feedback searches of this database. The experiments demonstrate the general effectiveness and efficiency of the MaxMin algorithm. IS - 6 JF - Journal of Molecular Graphics and Modelling EP - 385 TI - Comparison of algorithms for dissimilarity-based compound selection VL - 15 SP - 372 KW - cheminformatics KW - clustering KW - library_design KW - virtual_screening AU - Snarey, Michael AU - Terrett, Nicholas AU - Willett, Peter AU - Wilton, David PY - 1997/12// UR - http://dx.doi.org/10.1016/S1093-3263(98)00008-4 ER -