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Title Frontiers in molecular design and chemical information science : Herman Skolnik Award Symposium 2015 : Jürgen Bajorath [recipient] / Rachelle J. Bienstock, editor, RJB Computational Modeling LLC, North Carolina State University, Veerabahu Shanmugasundaram, editor, Pfizer Worldwide Research & Development, Jürgen Bajorath, editor, University of Bonn, University of Washington ; sponsored by the ACS Division of Chemical Information.
Imprint Washington, DC : American Chemical Society, [2016]
Distributed in print by Oxford University Press

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Description 1 online resource (x, 376 pages) : illustrations (some color)
Series ACS symposium series : 1222
ACS symposium series ; 1222.
Bibliog. Includes bibliographical references and index.
Note Available only to authorized UTEP users.
Print version record and CIP data provided by publisher; resource not viewed.
Subject Bajorath, Jürgen.
Chemistry -- Information services -- Congresses.
Cheminformatics -- Congresses.
Chemistry -- Congresses.
Herman Skolnik Award.
Chemistry.
Information Services.
Informatics.
Ligands.
Models, Molecular.
Drug Delivery Systems.
Drug Interactions.
Chemical Industry.
Computer Graphics.
Image Processing, Computer-Assisted.
Models, Theoretical.
Engineering -- methods.
User-Computer Interface.
Congresses.
Genre Conference papers and proceedings.
Conference papers and proceedings.
Contents Frontiers in Molecular Design and Chemical Information Science: Introduction / Bienstock, Rachelle J. / http://dx.doi.org/10.1021/bk-2016-1222.ch001 -- Complexity and Heterogeneity of Data for Chemical Information Science / Bajorath, Jürgen / http://dx.doi.org/10.1021/bk-2016-1222.ch002 -- Exploring Molecular Promiscuity from a Ligand and Target Perspective / Hu, Ye; Bajorath, Jürgen / http://dx.doi.org/10.1021/bk-2016-1222.ch003 -- Network Variants for Analyzing Target-Ligand Interactions / Hu, Ye; Bajorath, Jürgen / http://dx.doi.org/10.1021/bk-2016-1222.ch004 -- Going Beyond R-Group Tables / Shanmugasundaram, Veerabahu; Zhang, Liying; Poss, Christopher; Milbank, Jared; Starr, Jeremy / http://dx.doi.org/10.1021/bk-2016-1222.ch005 -- Molecular Similarity Approaches in Chemoinformatics: Early History and Literature Status / Willett, Peter / http://dx.doi.org/10.1021/bk-2016-1222.ch006 -- Non-Specificity of Drug-Target Interactions – Consequences for Drug Discovery / Maggiora, Gerald; Gokhale, Vijay / http://dx.doi.org/10.1021/bk-2016-1222.ch007 -- Coping with Complexity in Ligand-Based De Novo Design / Schneider, Gisbert, Swiss Federal Institute of Technology (ETH), Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 4, CH-8093 Zurich, Switzerland; Schneider, Petra, Swiss Federal Institute of Technology (ETH), Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 4, CH-8093 Zurich, Switzerland, inSili.com LLC, Segantinisteig 3, CH-8049 Zurich, Switzerland / http://dx.doi.org/10.1021/bk-2016-1222.ch008 -- Soft Sensors: Chemoinformatic Model for Efficient Control and Operation in Chemical Plants / Kaneko, Hiromasa; Funatsu, Kimito / http://dx.doi.org/10.1021/bk-2016-1222.ch009 -- Data Visualization & Clustering: Generative Topographic Mapping Similarity Assessment Allied to Graph Theory Clustering / Escobar, Matheus de Souza; Kaneko, Hiromasa; Funatsu, Kimito / http://dx.doi.org/10.1021/bk-2016-1222.ch010 -- Generative Topographic Mapping Approach to Chemical Space Analysis / Gaspar, Héléna A., Laboratoire de Chemoinformatique, UMR 7140, Université de Strasbourg, 1 rue Blaise Pascal, Strasbourg 67000, France; Sidorov, Pavel, Laboratoire de Chemoinformatique, UMR 7140, Université de Strasbourg, 1 rue Blaise Pascal, Strasbourg 67000, France, Laboratory of Chemoinformatics, Butlerov Institute of Chemistry, Kazan Federal University, Kazan, Russia; Horvath, Dragos, Laboratoire de Chemoinformatique, UMR 7140, Université de Strasbourg, 1 rue Blaise Pascal, Strasbourg 67000, France; Baskin, Igor I., Faculty of Physics, M.V. Lomonosov Moscow State University, Leninskie Gory, Moscow 119991, Russia, Laboratory of Chemoinformatics, Butlerov Institute of Chemistry, Kazan Federal University, Kazan, Russia; Marcou, Gilles, Laboratoire de Chemoinformatique, UMR 7140, Université de Strasbourg, 1 rue Blaise Pascal, Strasbourg 67000, France; Varnek, Alexandre, Laboratoire de Chemoinformatique, UMR 7140, Université de Strasbourg, 1 rue Blaise Pascal, Strasbourg 67000, France, Laboratory of Chemoinformatics, Butlerov Institute of Chemistry, Kazan Federal University, Kazan, Russia / http://dx.doi.org/10.1021/bk-2016-1222.ch011 -- Visualization of a Multidimensional Descriptor Space / Gaspar, Héléna A., Laboratoire de Chemoinformatique, UMR 7140, Université de Strasbourg, 1 rue Blaise Pascal, Strasbourg 67000, France; Baskin, Igor I., Faculty of Physics, M.V. Lomonosov Moscow State University, Leninskie Gory, Moscow 119991, Russia, Laboratory of Chemoinformatics, Butlerov Institute of Chemistry, Kazan Federal University, Kazan 420008, Russia; Varnek, Alexandre, Laboratoire de Chemoinformatique, UMR 7140, Université de Strasbourg, 1 rue Blaise Pascal, Strasbourg 67000, France / http://dx.doi.org/10.1021/bk-2016-1222.ch012 -- The Application of Cheminformatics in the Analysis of High-Throughput Screening Data / Walters, W. Patrick; Aronov, Alexander; Goldman, Brian; McClain, Brian; Perola, Emanuele; Weiss, Jonathan / http://dx.doi.org/10.1021/bk-2016-1222.ch013 -- Steps Toward a Virtual Rat: Predictive Absorption, Distribution, Metabolism, and Toxicity Models / Tseng, Yufeng J., Department of Computer Science and Information Engineering, National Taiwan University, No. 1 Sec. 4, Roosevelt Road, Taipei, Taiwan 106, Graduate Institute of Biomedical Electronics and Bioinformatics, National Taiwan University, No. 1 Sec. 4, Roosevelt Road, Taipei, Taiwan 106; Su, Bo-Han, Department of Computer Science and Information Engineering, National Taiwan University, No. 1 Sec. 4, Roosevelt Road, Taipei, Taiwan 106; Hsu, Ming-Tsung, Genome and Systems Biology Degree Program, National Taiwan University and Academia Sinica, No. 1 Sec. 4, Roosevelt Road, Taipei, Taiwan 106; Lin, Olivia A., Graduate Institute of Biomedical Electronics and Bioinformatics, National Taiwan University, No. 1 Sec. 4, Roosevelt Road, Taipei, Taiwan 106 / http://dx.doi.org/10.1021/bk-2016-1222.ch014 -- How Many Fingers Does a Compound Have? Molecular Similarity beyond Chemical Space / Lounkine, Eugen; Camargo, Miguel L. / http://dx.doi.org/10.1021/bk-2016-1222.ch015 -- The Many Facets of Screening Library Design / Boehm, Markus; Zhang, Liying; Bodycombe, Nicole; Maciejewski, Mateusz; Wassermann, Anne Mai / http://dx.doi.org/10.1021/bk-2016-1222.ch016 -- Editors’ Biographies / http://dx.doi.org/10.1021/bk-2016-1222.ot001
Other Author Bienstock, Rachelle J., editor.
Shanmugasundaram, Veerabahu, editor.
Bajorath, Jürgen, editor.
American Chemical Society. Division of Chemical Information.
Other Title Print version: Herman Skolnik Award Symposium (2015 : Boston, Mass.) Frontiers in molecular design and chemical information science Washington, DC : American Chemical Society, [2016] 9780841231412