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 - Nikolova, N. AU - Jaworska, J. PY - 2003 DA - 2003// TI - Approaches to measure chemical similarity - a review JO - QSAR Comb 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 - Jenkins, J. L. AU - Scheiber, J. AU - Sukuru, S. C. K. AU - Glick, M. AU - Davies, J. W. PY - 2009 DA - 2009// TI - How similar are similarity searching methods? A principal component analysis of molecular descriptor space JO - J Chem Inf Model VL - 49 UR - https://doi.org/10.1021/ci800249s DO - 10.1021/ci800249s ID - Bender2009 ER - TY - JOUR AU - Willett, P. PY - 2011 DA - 2011// TI - Similarity searching using 2D structural fingerprints JO - Methods Mol Biol VL - 672 UR - https://doi.org/10.1007/978-1-60761-839-3_5 DO - 10.1007/978-1-60761-839-3_5 ID - Willett2011 ER - TY - JOUR AU - Willett, P. PY - 2006 DA - 2006// TI - Similarity-based virtual screening using 2D fingerprints JO - Drug Discov Today VL - 11 UR - https://doi.org/10.1016/j.drudis.2006.10.005 DO - 10.1016/j.drudis.2006.10.005 ID - Willett2006 ER - TY - JOUR AU - Haranczyk, M. AU - Holliday, J. PY - 2008 DA - 2008// TI - Comparison of similarity coefficients for clustering and compound selection JO - J Chem Inf Model VL - 48 UR - https://doi.org/10.1021/ci700413a DO - 10.1021/ci700413a ID - Haranczyk2008 ER - TY - JOUR AU - Durant, J. L. AU - Leland, B. A. AU - Henry, D. R. AU - Nourse, J. G. PY - 2002 DA - 2002// TI - Reoptimization of MDL keys for use in drug discovery JO - J Chem Inf Comput Sci VL - 42 UR - https://doi.org/10.1021/ci010132r DO - 10.1021/ci010132r ID - Durant2002 ER - TY - JOUR AU - Flower, D. R. PY - 1998 DA - 1998// TI - On the properties of bit string-based measures of chemical similarity JO - J Chem Inf Comput Sci VL - 38 UR - https://doi.org/10.1021/ci970437z DO - 10.1021/ci970437z ID - Flower1998 ER - TY - JOUR AU - Godden, X. AU - Bajorath, J. PY - 2000 DA - 2000// TI - Combinatorial preferences affect molecular similarity/diversity calculations using binary fingerprints and Tanimoto coefficients JO - J Chem Inf Comput Sci VL - 40 UR - https://doi.org/10.1021/ci990316u DO - 10.1021/ci990316u ID - Godden2000 ER - TY - STD TI - Daylight Chemical Information Systems Inc.., [http://www.daylight.com/dayhtml/doc/theory/theory.finger.html] UR - http://www.daylight.com/dayhtml/doc/theory/theory.finger.html ID - ref10 ER - TY - STD TI - ., [www.tripos.com] UR - http://www.tripos.com ID - ref11 ER - TY - JOUR AU - Steinbeck, C. AU - Han, Y. AU - Kuhn, S. AU - Horlacher, O. AU - Luttmann, E. AU - Willighagen, E. L. J. PY - 2003 DA - 2003// TI - The Chemistry Development Kit (CDK): an open-source java library for chemo- and bioinformatics JO - Chem Inf Comput Sci VL - 43 UR - https://doi.org/10.1021/ci025584y DO - 10.1021/ci025584y ID - Steinbeck2003 ER - TY - JOUR AU - Steinbeck, C. AU - Hoppe, C. AU - Kuhn, S. AU - Floris, M. AU - Guha, R. AU - Willighagen, E. L. PY - 2006 DA - 2006// TI - An open-source java library for chemo- and bioinformatics JO - Curr Pharm Des VL - 12 UR - https://doi.org/10.2174/138161206777585274 DO - 10.2174/138161206777585274 ID - Steinbeck2006 ER - TY - JOUR AU - Todeschini, R. AU - Consonni, V. AU - Xiang, H. AU - Holliday, J. AU - Buscema, M. AU - Willett, P. PY - 2012 DA - 2012// TI - Similarity coefficients for binary chemoinformatics data: overview and extendedcomparison using simulated and real data sets JO - J Chem Inf Model VL - 52 UR - https://doi.org/10.1021/ci300261r DO - 10.1021/ci300261r ID - Todeschini2012 ER - TY - STD TI - VEGA project.website: ., [http://www.vega-qsar.eu/] UR - http://www.vega-qsar.eu/ ID - ref15 ER - TY - JOUR AU - Hall, L. H. AU - Kier, L. B. PY - 1995 DA - 1995// TI - Electrotopological state indices for atom types: a novel combination of electronic, topological, and valence state information JO - J Chem Inf Comput Sci VL - 35 UR - https://doi.org/10.1021/ci00028a014 DO - 10.1021/ci00028a014 ID - Hall1995 ER - TY - JOUR AU - Klekota, J. AU - Roth, F. P. PY - 2008 DA - 2008// TI - Chemical substructures that enrich for biological activity JO - Bioinformatics VL - 24 UR - https://doi.org/10.1093/bioinformatics/btn479 DO - 10.1093/bioinformatics/btn479 ID - Klekota2008 ER - TY - STD TI - MACCS Structural Keys. CA (USA): Symyx Software S. R;. ID - ref18 ER - TY - STD TI - National Center for Biotechnology Information: `PubChem Substructure Fingerprint v1.3.’ PubChem Data Specification Directory, 1 May 2009. (17 July 2014, date last accessed)., [ftp://ftp.ncbi.nlm.nih.gov/pubchem/specifications/pubchem_fingerprints.txt] UR - ftp://ftp.ncbi.nlm.nih.gov/pubchem/specifications/pubchem_fingerprints.txt ID - ref19 ER - TY - STD TI - Org.openscience.cdk.fingerprint: SubstructureFingerprinter.. (17 July 2014, date last accessed)., [http://pele.farmbio.uu.se/nightly/api/org/openscience/cdk/fingerprint/SubstructureFingerprinter.html] UR - http://pele.farmbio.uu.se/nightly/api/org/openscience/cdk/fingerprint/SubstructureFingerprinter.html ID - ref20 ER - TY - STD TI - Talete srl, Dragon (Software for Molecular Descriptor Calculation). (17 July 2014, date last accessed)., [http://www.talete.mi.it/products/dragon_description.htm] UR - http://www.talete.mi.it/products/dragon_description.htm ID - ref21 ER - TY - JOUR AU - Al Khalifa, A. AU - Haranczyk, M. AU - Holliday, J. PY - 2009 DA - 2009// TI - Comparison of nonbinary similarity coefficients for similarity searching, clustering and compound selection JO - J Chem Inf Model VL - 49 UR - https://doi.org/10.1021/ci8004644 DO - 10.1021/ci8004644 ID - Al Khalifa2009 ER - TY - BOOK AU - Pavan, M. AU - Todeschini, R. PY - 2008 DA - 2008// TI - Scientific Data Ranking Methods, Theory and Applications PB - Elsevier Science CY - Amsterdam ID - Pavan2008 ER - TY - JOUR AU - Nicolotti, O. AU - Carotti, A. PY - 2009 DA - 2009// TI - Improving quantitative structure-activity relationships through multiobjective optimization JO - J Chem Inf Model VL - 49 UR - https://doi.org/10.1021/ci9002409 DO - 10.1021/ci9002409 ID - Nicolotti2009 ER -