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Herman Skolnik Award Symposium 2015: Jürgen Bajorath [recipient]

ACS symposium series.

ACS symposium series, 1222

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

Chemistry > Information services > Congresses.

Cheminformatics > Congresses.

Chemistry > Congresses > Congresses.

Ligands > Congresses.

Ligand field theory > Congresses.

R-matrices > Congresses.

Drug targeting > Congresses.

Drug interactions > Congresses.

Chemical plants > Congresses.

Information visualization > Congresses.

Graph theory > Congresses.

Multidisciplinary design optimization > Congresses.

Virtual computer systems > Congresses.

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.

American Chemical Society. Division of Chemical Information, sponsoring body.