TY - JOUR AU - Aina, O. H. AU - Liu, R. W. AU - Sutcliffe, J. L. AU - Marik, J. AU - Pan, C. X. AU - Lam, K. S. PY - 2007 DA - 2007// TI - From combinatorial chemistry to cancer-targeting peptides JO - Mol Pharm VL - 4 UR - https://doi.org/10.1021/mp700073y DO - 10.1021/mp700073y ID - Aina2007 ER - TY - JOUR AU - Pettersson, S. AU - Clotet-Codina, I. AU - Este, J. A. AU - Borrell, J. I. AU - Teixido, J. PY - 2006 DA - 2006// TI - Recent advances in combinatorial chemistry applied to development of anti-HIV drugs JO - Mini-Rev Med Chem VL - 6 UR - https://doi.org/10.2174/138955706775197820 DO - 10.2174/138955706775197820 ID - Pettersson2006 ER - TY - JOUR AU - Corbett, P. T. AU - Leclaire, J. AU - Vial, L. AU - West, K. R. AU - Wietor, J. L. AU - Sanders, J. K. M. AU - Otto, S. PY - 2006 DA - 2006// TI - Dynamic combinatorial chemistry JO - Chem Rev VL - 106 UR - https://doi.org/10.1021/cr020452p DO - 10.1021/cr020452p ID - Corbett2006 ER - TY - JOUR AU - Rupasinghe, C. N. AU - Spaller, M. R. PY - 2006 DA - 2006// TI - The interplay between structure-based design and combinatorial chemistry JO - Curr Opin Chem Biol VL - 10 UR - https://doi.org/10.1016/j.cbpa.2006.03.014 DO - 10.1016/j.cbpa.2006.03.014 ID - Rupasinghe2006 ER - TY - JOUR AU - Diller, D. J. PY - 2008 DA - 2008// TI - The synergy between combinatorial chemistry and high-throughput screening JO - Curr Opin Drug Discov Dev VL - 11 ID - Diller2008 ER - TY - JOUR AU - Moos, W. H. AU - Hurt, C. R. AU - Morales, G. A. PY - 2009 DA - 2009// TI - Combinatorial chemistry: oh what a decade or two can do JO - Mol Divers VL - 13 UR - https://doi.org/10.1007/s11030-009-9127-y DO - 10.1007/s11030-009-9127-y ID - Moos2009 ER - TY - JOUR AU - Dunlop, J. AU - Bowlby, M. AU - Peri, R. AU - Vasilyev, D. AU - Arias, R. PY - 2008 DA - 2008// TI - High-throughput electrophysiology: an emerging paradigm for ion-channel screening and physiology JO - Nat Rev Drug Discov VL - 7 UR - https://doi.org/10.1038/nrd2552 DO - 10.1038/nrd2552 ID - Dunlop2008 ER - TY - JOUR AU - Inglese, J. AU - Johnson, R. L. AU - Simeonov, A. AU - Xia, M. H. AU - Zheng, W. AU - Austin, C. P. AU - Auld, D. S. PY - 2007 DA - 2007// TI - High-throughput screening assays for the identification of chemical probes JO - Nat Chem Biol VL - 3 UR - https://doi.org/10.1038/nchembio.2007.17 DO - 10.1038/nchembio.2007.17 ID - Inglese2007 ER - TY - JOUR AU - Echeverri, C. J. AU - Perrimon, N. PY - 2006 DA - 2006// TI - High-throughput RNAi screening in cultured cells: a user's guide JO - Nat Rev Genet VL - 7 UR - https://doi.org/10.1038/nrg1836 DO - 10.1038/nrg1836 ID - Echeverri2006 ER - TY - JOUR AU - Malo, N. AU - Hanley, J. A. AU - Cerquozzi, S. AU - Pelletier, J. AU - Nadon, R. PY - 2006 DA - 2006// TI - Statistical practice in high-throughput screening data analysis JO - Nat Biotechnol VL - 24 UR - https://doi.org/10.1038/nbt1186 DO - 10.1038/nbt1186 ID - Malo2006 ER - TY - JOUR AU - Bajorath, F. PY - 2002 DA - 2002// TI - Integration of virtual and high-throughput screening JO - Nat Rev Drug Discov VL - 1 UR - https://doi.org/10.1038/nrd941 DO - 10.1038/nrd941 ID - Bajorath2002 ER - TY - JOUR AU - Goddard, J. P. AU - Reymond, J. L. PY - 2004 DA - 2004// TI - Enzyme assays for high-throughput screening JO - Curr Opin Biotechnol VL - 15 UR - https://doi.org/10.1016/j.copbio.2004.06.008 DO - 10.1016/j.copbio.2004.06.008 ID - Goddard2004 ER - TY - JOUR AU - Edwards, B. S. AU - Oprea, T. AU - Prossnitz, E. R. AU - Sklar, L. A. PY - 2004 DA - 2004// TI - Flow cytometry for high-throughput, high-content screening JO - Curr Opin Chem Biol VL - 8 UR - https://doi.org/10.1016/j.cbpa.2004.06.007 DO - 10.1016/j.cbpa.2004.06.007 ID - Edwards2004 ER - TY - JOUR AU - Chen, P. PY - 2003 DA - 2003// TI - Electrospray ionization tandem mass spectrometry in high-throughput screening of homogeneous catalysts JO - Angew Chem Int Ed VL - 42 UR - https://doi.org/10.1002/anie.200200560 DO - 10.1002/anie.200200560 ID - Chen2003 ER - TY - JOUR AU - Hertzberg, R. P. AU - Pope, A. J. PY - 2000 DA - 2000// TI - High-throughput screening: new technology for the 21st century JO - Curr Opin Chem Biol VL - 4 UR - https://doi.org/10.1016/S1367-5931(00)00110-1 DO - 10.1016/S1367-5931(00)00110-1 ID - Hertzberg2000 ER - TY - JOUR AU - White, R. E. PY - 2000 DA - 2000// TI - High-throughput screening in drug metabolism and pharmacokinetic support of drug discovery JO - Annu Rev Pharmacol Toxicol VL - 40 UR - https://doi.org/10.1146/annurev.pharmtox.40.1.133 DO - 10.1146/annurev.pharmtox.40.1.133 ID - White2000 ER - TY - JOUR AU - Sundberg, S. A. PY - 2000 DA - 2000// TI - High-throughput and ultra-high-throughput screening: solution- and cell-based approaches JO - Curr Opin Biotechnol VL - 11 UR - https://doi.org/10.1016/S0958-1669(99)00051-8 DO - 10.1016/S0958-1669(99)00051-8 ID - Sundberg2000 ER - TY - CHAP AU - Bolton, E. E. AU - Wang, Y. AU - Thiessen, P. A. AU - Bryant, S. H. ED - Ralph, A. W. ED - David, C. S. PY - 2008 DA - 2008// TI - PubChem: integrated platform of small molecules and biological activities BT - Annual Reports in Computational Chemistry.Volume ID - Bolton2008 ER - TY - JOUR AU - Wang, Y. L. AU - Xiao, J. W. AU - Suzek, T. O. AU - Zhang, J. AU - Wang, J. Y. AU - Bryant, S. H. PY - 2009 DA - 2009// TI - PubChem: a public information system for analyzing bioactivities of small molecules JO - Nucleic Acids Res VL - 37 UR - https://doi.org/10.1093/nar/gkp456 DO - 10.1093/nar/gkp456 ID - Wang2009 ER - TY - JOUR AU - Wang, Y. L. AU - Bolton, E. AU - Dracheva, S. AU - Karapetyan, K. AU - Shoemaker, B. A. AU - Suzek, T. O. AU - Wang, J. Y. AU - Xiao, J. W. AU - Zhang, J. AU - Bryant, S. H. PY - 2010 DA - 2010// TI - An overview of the PubChem BioAssay resource JO - Nucleic Acids Res VL - 38 UR - https://doi.org/10.1093/nar/gkp965 DO - 10.1093/nar/gkp965 ID - Wang2010 ER - TY - JOUR AU - Sayers, E. W. AU - Barrett, T. AU - Benson, D. A. AU - Bolton, E. AU - Bryant, S. H. AU - Canese, K. AU - Chetvernin, V. AU - Church, D. M. AU - DiCuccio, M. AU - Federhen, S. PY - 2010 DA - 2010// TI - Database resources of the National Center for Biotechnology Information JO - Nucleic Acids Res VL - 38 UR - https://doi.org/10.1093/nar/gkp967 DO - 10.1093/nar/gkp967 ID - Sayers2010 ER - TY - JOUR AU - Bolton, E. E. AU - Kim, S. AU - Bryant, S. H. PY - 2011 DA - 2011// TI - PubChem3D: conformer generation JO - J Cheminformatics VL - 3 UR - https://doi.org/10.1186/1758-2946-3-4 DO - 10.1186/1758-2946-3-4 ID - Bolton2011 ER - TY - JOUR AU - Bolton, E. E. AU - Kim, S. AU - Bryant, S. H. PY - 2011 DA - 2011// TI - PubChem3D: diversity of shape JO - J Cheminformatics VL - 3 UR - https://doi.org/10.1186/1758-2946-3-9 DO - 10.1186/1758-2946-3-9 ID - Bolton2011 ER - TY - JOUR AU - Bolton, E. E. AU - Kim, S. AU - Bryant, S. H. PY - 2011 DA - 2011// TI - PubChem3D: similar conformers JO - J Cheminformatics VL - 3 UR - https://doi.org/10.1186/1758-2946-3-13 DO - 10.1186/1758-2946-3-13 ID - Bolton2011 ER - TY - JOUR AU - Kim, S. AU - Bolton, E. E. AU - Bryant, S. H. PY - 2011 DA - 2011// TI - PubChem3D: shape compatibility filtering using molecular shape quadrupoles JO - J Cheminformatics VL - 3 UR - https://doi.org/10.1186/1758-2946-3-25 DO - 10.1186/1758-2946-3-25 ID - Kim2011 ER - TY - STD TI - PubChem substructure fingerprint description. [ftp://ftp.ncbi.nlm.nih.gov/pubchem/specifications/pubchem_fingerprints.pdf] UR - ftp://ftp.ncbi.nlm.nih.gov/pubchem/specifications/pubchem_fingerprints.pdf ID - ref26 ER - TY - STD TI - ROCS - Rapid Overlay of Chemical Structures. 2009, Version 3.0.0, OpenEye Scientific Software, Inc.: Santa Fe, NM ID - ref27 ER - TY - STD TI - ShapeTK-C++. 2010, Version 1.8.0, OpenEye Scientific Software, Inc.: Santa Fe, NM ID - ref28 ER - TY - JOUR AU - Grant, J. A. AU - Gallardo, M. A. AU - Pickup, B. T. PY - 1996 DA - 1996// TI - A fast method of molecular shape comparison: a simple application of a Gaussian description of molecular shape JO - J Comput Chem VL - 17 UR - https://doi.org/3.0.CO;2-K DO - 3.0.CO;2-K ID - Grant1996 ER - TY - JOUR AU - Rush, T. S. AU - Grant, J. A. AU - Mosyak, L. AU - Nicholls, A. PY - 2005 DA - 2005// TI - A shape-based 3-D scaffold hopping method and its application to a bacterial protein-protein interaction JO - J Med Chem VL - 48 UR - https://doi.org/10.1021/jm040163o DO - 10.1021/jm040163o ID - Rush2005 ER - TY - JOUR AU - Nicholls, A. AU - McGaughey, G. B. AU - Sheridan, R. P. AU - Good, A. C. AU - Warren, G. AU - Mathieu, M. AU - Muchmore, S. W. AU - Brown, S. P. AU - Grant, J. A. AU - Haigh, J. A. PY - 2010 DA - 2010// TI - Molecular shape and medicinal chemistry: a perspective JO - J Med Chem VL - 53 UR - https://doi.org/10.1021/jm900818s DO - 10.1021/jm900818s ID - Nicholls2010 ER - TY - JOUR AU - McGaughey, G. B. AU - Sheridan, R. P. AU - Bayly, C. I. AU - Culberson, J. C. AU - Kreatsoulas, C. AU - Lindsley, S. AU - Maiorov, V. AU - Truchon, J. F. AU - Cornell, W. D. PY - 2007 DA - 2007// TI - Comparison of topological, shape, and docking methods in virtual screening JO - J Chem Inf Model VL - 47 UR - https://doi.org/10.1021/ci700052x DO - 10.1021/ci700052x ID - McGaughey2007 ER - TY - STD TI - Johnson MA, Maggiora GM, (Eds.): Concepts and Applications of Molecular Similarity. 1990, New York, NY: John Wiley & Sons, Inc ID - ref33 ER - TY - JOUR AU - Maggiora, G. M. PY - 2006 DA - 2006// TI - On outliers and activity cliffs - why QSAR often disappoints JO - J Chem Inf Model VL - 46 UR - https://doi.org/10.1021/ci060117s DO - 10.1021/ci060117s ID - Maggiora2006 ER - TY - JOUR AU - Martin, Y. C. AU - Kofron, J. L. AU - Traphagen, L. M. PY - 2002 DA - 2002// TI - Do structurally similar molecules have similar biological activity? JO - J Med Chem VL - 45 UR - https://doi.org/10.1021/jm020155c DO - 10.1021/jm020155c ID - Martin2002 ER - TY - JOUR AU - Willett, P. PY - 2009 DA - 2009// TI - Similarity methods in chemoinformatics JO - Annu Rev Inform Sci Technol VL - 43 UR - https://doi.org/10.1002/aris.2009.1440430108 DO - 10.1002/aris.2009.1440430108 ID - Willett2009 ER - TY - JOUR AU - Dimova, D. AU - Wawer, M. AU - Wassermann, A. M. AU - Bajorath, J. PY - 2011 DA - 2011// TI - Design of multitarget activity landscapes that capture hierarchical activity cliff distributions JO - J Chem Inf Model VL - 51 UR - https://doi.org/10.1021/ci100477m DO - 10.1021/ci100477m ID - Dimova2011 ER - TY - JOUR AU - Wassermann, A. M. AU - Bajorath, J. PY - 2010 DA - 2010// TI - Chemical substitutions that introduce activity cliffs across different compound classes and biological targets JO - J Chem Inf Model VL - 50 UR - https://doi.org/10.1021/ci1001845 DO - 10.1021/ci1001845 ID - Wassermann2010 ER - TY - JOUR AU - Medina-Franco, J. L. AU - Martinez-Mayorga, K. AU - Bender, A. AU - Marin, R. M. AU - Giulianotti, M. A. AU - Pinilla, C. AU - Houghten, R. A. PY - 2009 DA - 2009// TI - Characterization of activity landscapes using 2D and 3D similarity methods: consensus activity cliffs JO - J Chem Inf Model VL - 49 UR - https://doi.org/10.1021/ci800379q DO - 10.1021/ci800379q ID - Medina-Franco2009 ER - TY - JOUR AU - LeDonne, N. AU - Rissolo, K. AU - Bulgarelli, J. AU - Tini, L. PY - 2011 DA - 2011// TI - Use of structure-activity landscape index curves and curve integrals to evaluate the performance of multiple machine learning prediction models JO - J Cheminformatics VL - 3 UR - https://doi.org/10.1186/1758-2946-3-7 DO - 10.1186/1758-2946-3-7 ID - LeDonne2011 ER -