TY - BOOK AU - Leach, A. R. AU - Gillet, V. J. PY - 2007 DA - 2007// TI - An Introduction to Chemoinformatics PB - Kluwer CY - Dordrecht UR - https://doi.org/10.1007/978-1-4020-6291-9 DO - 10.1007/978-1-4020-6291-9 ID - Leach2007 ER - TY - JOUR AU - Bajorath, J. PY - 2002 DA - 2002// TI - Integration of virtual and high-throughput screening JO - Nature Rev Drug Discov VL - 1 UR - https://doi.org/10.1038/nrd941 DO - 10.1038/nrd941 ID - Bajorath2002 ER - TY - JOUR AU - Lengauer, T. AU - Lemmen, C. AU - Rarey, M. AU - Zimmermann, M. PY - 2004 DA - 2004// TI - Novel technologies for virtual screening JO - Drug Discov Today VL - 9 UR - https://doi.org/10.1016/S1359-6446(04)02939-3 DO - 10.1016/S1359-6446(04)02939-3 ID - Lengauer2004 ER - TY - JOUR AU - Oprea, T. I. AU - Matter, H. PY - 2004 DA - 2004// TI - Integrating virtual screening in lead discovery JO - Curr Opin Chem Biol VL - 8 UR - https://doi.org/10.1016/j.cbpa.2004.06.008 DO - 10.1016/j.cbpa.2004.06.008 ID - Oprea2004 ER - TY - BOOK PY - 2005 DA - 2005// TI - Virtual Screening in Drug Discovery PB - CRC Press CY - Boca Raton ID - ref5 ER - TY - JOUR AU - Leach, A. R. AU - Shoichet, B. K. AU - Peishoff, C. E. PY - 2006 DA - 2006// TI - Prediction of protein-ligand interactions. Docking and scoring: successes and gaps JO - J Med Chem VL - 49 UR - https://doi.org/10.1021/jm060999m DO - 10.1021/jm060999m ID - Leach2006 ER - TY - JOUR AU - Prathipati, P. AU - Dixit, A. AU - Saxena, A. K. PY - 2007 DA - 2007// TI - Computer-aided drug design: integration of structure-based and ligand-based approaches in drug design JO - Curr Comput-Aided Drug Design VL - 3 UR - https://doi.org/10.2174/157340907780809516 DO - 10.2174/157340907780809516 ID - Prathipati2007 ER - TY - JOUR AU - Willett, P. AU - Barnard, J. M. AU - Downs, G. M. PY - 1998 DA - 1998// TI - Chemical similarity searching JO - J Chem Inf Comput Sci VL - 38 UR - https://doi.org/10.1021/ci9800211 DO - 10.1021/ci9800211 ID - Willett1998 ER - TY - JOUR AU - Sheridan, R. P. AU - Kearsley, S. K. PY - 2002 DA - 2002// TI - Why do we need so many chemical similarity search methods? JO - Drug Discov Today VL - 7 UR - https://doi.org/10.1016/S1359-6446(02)02411-X DO - 10.1016/S1359-6446(02)02411-X ID - Sheridan2002 ER - TY - JOUR AU - Nikolova, N. AU - Jaworska, J. PY - 2003 DA - 2003// TI - Approaches to measure chemical similarity – a review JO - QSAR Combin Sci VL - 22 UR - https://doi.org/10.1002/qsar.200330831 DO - 10.1002/qsar.200330831 ID - Nikolova2003 ER - TY - JOUR AU - Bender, A. AU - Glen, R. C. PY - 2004 DA - 2004// TI - Molecular similarity: a key technique in molecular informatics JO - Org Biomol Chem VL - 2 UR - https://doi.org/10.1039/b409813g DO - 10.1039/b409813g ID - Bender2004 ER - TY - JOUR AU - Maldonado, A. G. AU - Doucet, J. P. AU - Petitjean, M. AU - Fan, B. -. T. PY - 2006 DA - 2006// TI - Molecular similarity and diversity in chemoinformatics: from theory to applications JO - Mol Divers VL - 10 UR - https://doi.org/10.1007/s11030-006-8697-1 DO - 10.1007/s11030-006-8697-1 ID - Maldonado2006 ER - TY - JOUR AU - Glen, R. C. AU - Adams, S. E. PY - 2006 DA - 2006// TI - Similarity metrics and descriptor spaces – which combinations to choose? JO - QSAR Combin Sci VL - 25 UR - https://doi.org/10.1002/qsar.200610097 DO - 10.1002/qsar.200610097 ID - Glen2006 ER - TY - JOUR AU - Sheridan, R. P. PY - 2007 DA - 2007// TI - Chemical similarity searches: when is complexity justified? JO - Expert Opin Drug Discov VL - 2 UR - https://doi.org/10.1517/17460441.2.4.423 DO - 10.1517/17460441.2.4.423 ID - Sheridan2007 ER - TY - JOUR AU - Eckert, H. AU - Bajorath, J. PY - 2007 DA - 2007// TI - Molecular similarity analysis in virtual screening: foundations, limitation and novel approaches JO - Drug Discov Today VL - 12 UR - https://doi.org/10.1016/j.drudis.2007.01.011 DO - 10.1016/j.drudis.2007.01.011 ID - Eckert2007 ER - TY - JOUR AU - Willett, P. PY - 2009 DA - 2009// TI - Similarity methods in chemoinformatics JO - Ann Review Inf Sci Technol VL - 43 ID - Willett2009 ER - TY - JOUR AU - Turtle, H. AU - Croft, W. B. PY - 1991 DA - 1991// TI - Evaluation of an inference network-based retrieval model JO - ACM Trans Inf Systems VL - 9 UR - https://doi.org/10.1145/125187.125188 DO - 10.1145/125187.125188 ID - Turtle1991 ER - TY - JOUR AU - Callan, J. P. AU - Croft, W. B. AU - Broglio, J. PY - 1995 DA - 1995// TI - TREC and TIPSTER experiments with InQuery JO - Inf Proc Manag VL - 31 UR - https://doi.org/10.1016/0306-4573(94)00050-D DO - 10.1016/0306-4573(94)00050-D ID - Callan1995 ER - TY - CHAP AU - Callan, J. P. AU - Lu, Z. AU - Croft, W. B. PY - 1995 DA - 1995// TI - Searching distributed collections with inference networks BT - Proceedings of the 18th Annual International ACM SIGIR Conference on Research and Development in Information Retrieval ID - Callan1995 ER - TY - JOUR AU - Greiff, W. R. AU - Croft, W. B. AU - Turtle, H. PY - 1999 DA - 1999// TI - PIC Matrices: A computationally tractable class of probabilistic query operators JO - ACM Trans Inf Systems VL - 17 UR - https://doi.org/10.1145/326440.326444 DO - 10.1145/326440.326444 ID - Greiff1999 ER - TY - JOUR AU - Metzler, D. AU - Croft, W. B. PY - 2004 DA - 2004// TI - Combining the language model and inference network approaches to retrieval JO - Inf Proc Manag VL - 40 UR - https://doi.org/10.1016/j.ipm.2004.05.001 DO - 10.1016/j.ipm.2004.05.001 ID - Metzler2004 ER - TY - BOOK AU - Strohman, T. AU - Metzler, D. AU - Turtle, H. AU - Croft, W. B. PY - 2005 DA - 2005// TI - Indri: A Language Model-Based Search Engine for Complex Queries ID - Strohman2005 ER - TY - JOUR AU - Spärck Jones, K. PY - 1972 DA - 1972// TI - A statistical interpretation of term specificity and its application in retrieval JO - J Docum VL - 28 UR - https://doi.org/10.1108/eb026526 DO - 10.1108/eb026526 ID - Spärck Jones1972 ER - TY - JOUR AU - Spärck Jones, K. PY - 1973 DA - 1973// TI - Index term weighting JO - Inf Storage Retriev VL - 9 ID - Spärck Jones1973 ER - TY - JOUR AU - Salton, G. AU - Buckley, C. PY - 1988 DA - 1988// TI - Term-weighting approaches in automatic text retrieval JO - Inf Proc Manag VL - 24 UR - https://doi.org/10.1016/0306-4573(88)90021-0 DO - 10.1016/0306-4573(88)90021-0 ID - Salton1988 ER - TY - CHAP AU - Willett, P. PY - 2000 DA - 2000// TI - Textual and chemical information retrieval: different applications but similar algorithms BT - Inf Research ID - Willett2000 ER - TY - BOOK AU - Voorhees, E. M. AU - Harman, D. K. PY - 2005 DA - 2005// TI - TREC: Experiment and Evaluation in Information Retrieval PB - MIT Press CY - Cambridge MA ID - Voorhees2005 ER - TY - CHAP AU - Zhai, C. X. AU - Laverty, J. PY - 2002 DA - 2002// TI - Two-stage language models for information retrieval BT - Proceedings of the 25th Annual International ACM SIGIR Conference on Research and Development in Information Retrieval ID - Zhai2002 ER - TY - JOUR AU - Bemis, G. W. AU - Murcko, M. A. PY - 1996 DA - 1996// TI - The properties of known drugs. 1. Molecular frameworks JO - J Med Chem VL - 39 UR - https://doi.org/10.1021/jm9602928 DO - 10.1021/jm9602928 ID - Bemis1996 ER - TY - BOOK AU - Siegel, S. AU - Castellan, N. J. PY - 1988 DA - 1988// TI - Nonparametric Statistics for the Behavioural Sciences PB - McGraw-Hill CY - New York ID - Siegel1988 ER - TY - JOUR AU - Holliday, J. D. AU - Salim, N. AU - Whittle, M. AU - Willett, P. PY - 2003 DA - 2003// TI - Analysis and display of the size dependence of chemical similarity coefficients JO - J Chem Inf Comput Sci VL - 43 UR - https://doi.org/10.1021/ci034001x DO - 10.1021/ci034001x ID - Holliday2003 ER - TY - JOUR AU - Abdo, A. AU - Salim, N. PY - 2009 DA - 2009// TI - Similarity-based virtual screening with a Bayesian inference network JO - ChemMedChem VL - 4 UR - https://doi.org/10.1002/cmdc.200800290 DO - 10.1002/cmdc.200800290 ID - Abdo2009 ER - TY - JOUR AU - Willett, P. PY - 2006 DA - 2006// TI - Data fusion in ligand-based virtual screening JO - QSAR Combin Sci VL - 25 UR - https://doi.org/10.1002/qsar.200610084 DO - 10.1002/qsar.200610084 ID - Willett2006 ER - TY - JOUR AU - Hert, J. AU - Willett, P. AU - Wilton, D. J. PY - 2004 DA - 2004// TI - Comparison of fingerprint-based methods for virtual screening using multiple bioactive reference structures JO - J Chem Inf Comput Sci VL - 44 UR - https://doi.org/10.1021/ci034231b DO - 10.1021/ci034231b ID - Hert2004 ER - TY - JOUR AU - Grant, J. A. AU - Haigh, J. A. AU - Pickup, B. T. AU - Nicholls, A. AU - Sayle, R. A. PY - 2006 DA - 2006// TI - Lingos, finite state machines, and fast similarity searching JO - J Chem Inf Model VL - 46 UR - https://doi.org/10.1021/ci6002152 DO - 10.1021/ci6002152 ID - Grant2006 ER - TY - JOUR AU - Fischer, J. R. AU - Rarey, M. PY - 2007 DA - 2007// TI - Swift: an index structure for reduced graph descriptors in virtual screening and clustering JO - J Chem Inf Model VL - 47 UR - https://doi.org/10.1021/ci700007b DO - 10.1021/ci700007b ID - Fischer2007 ER - TY - JOUR AU - Hert, J. AU - Willett, P. AU - Wilton, D. J. PY - 2006 DA - 2006// TI - New methods for ligand-based virtual screening: use of data-fusion and machine-learning techniques to enhance the effectiveness of similarity searching JO - J Chem Inf Model VL - 46 UR - https://doi.org/10.1021/ci050348j DO - 10.1021/ci050348j ID - Hert2006 ER - TY - CHAP AU - Gardiner, E. J. AU - Gillet, V. J. AU - Haranczyk, M. PY - 2009 DA - 2009// TI - Turbo similarity searching: effect of fingerprint and dataset on virtual-screening performance BT - Stat Anal Data Mining ID - Gardiner2009 ER - TY - JOUR AU - Edgar, S. J. AU - Holliday, J. D. AU - Willett, P. PY - 2000 DA - 2000// TI - Effectiveness of retrieval in similarity searches of chemical databases: a review of performance measures JO - J Mol Graph Model VL - 18 UR - https://doi.org/10.1016/S1093-3263(00)00061-9 DO - 10.1016/S1093-3263(00)00061-9 ID - Edgar2000 ER - TY - JOUR AU - Truchon, J. -. F. AU - Bayly, C. I. PY - 2007 DA - 2007// TI - Evaluating virtual screening methods: good and bad metrics for the "early recognition" problem JO - J Chem Inf Model VL - 47 UR - https://doi.org/10.1021/ci600426e DO - 10.1021/ci600426e ID - Truchon2007 ER - TY - JOUR AU - Jain, A. N. AU - Nicholls, A. PY - 2008 DA - 2008// TI - Recommendations for evaluation of computational methods JO - J Comput Aided Mol Des VL - 22 UR - https://doi.org/10.1007/s10822-008-9196-5 DO - 10.1007/s10822-008-9196-5 ID - Jain2008 ER - TY - JOUR AU - Willett, P. AU - Winterman, V. PY - 1986 DA - 1986// TI - A comparison of some measures of inter-molecular structural similarity JO - Quant Struct-Activ Relat VL - 5 UR - https://doi.org/10.1002/qsar.19860050105 DO - 10.1002/qsar.19860050105 ID - Willett1986 ER - TY - JOUR AU - Brown, R. D. AU - Martin, Y. C. PY - 1996 DA - 1996// TI - Use of structure-activity data to compare structure-based clustering methods and descriptors for use in compound selection JO - J Chem Inf Comput Sci VL - 36 UR - https://doi.org/10.1021/ci9501047 DO - 10.1021/ci9501047 ID - Brown1996 ER - TY - JOUR AU - Chen, X. AU - Reynolds, C. H. PY - 2002 DA - 2002// TI - Performance of similarity measures in 2D fragment-based similarity searching: comparison of structural descriptors and similarity coefficients JO - J Chem Inf Comput Sci VL - 42 UR - https://doi.org/10.1021/ci025531g DO - 10.1021/ci025531g ID - Chen2002 ER -