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Cheminformatics
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#	Item
11	Instructions to Authors AstraZeneca is using ChemAxon as its secure third party service provider to perform the cheminformatics evaluation of compounds for their novelty and properties. http://www.chemaxon.com/ External Add to Reading List Source URL: openinnovation.astrazeneca.com - Date: 2016-06-16 09:53:03
12	Demonstrating the use of statistical-based QSAR methodologies to predict the bacterial mutagenicity assay Glenn J. Myatt () Leadscope, Inc. Add to Reading List Source URL: www.leadscope.com Language: English - Date: 2015-11-18 10:43:20 Chemistry Bacteria Medicinal chemistry Drug discovery Cheminformatics Computational chemistry Medicine Quantitative structureactivity relationship Genotoxicity Salmonella
13	arXiv:1510.02855v1 [cs.LG] 10 OctAtomNet: A Deep Convolutional Neural Network for Bioactivity Prediction in Structure-based Drug Discovery Add to Reading List Source URL: arxiv.org Language: English - Date: 2015-10-12 20:36:12 Medical research Bioinformatics Pharmaceutical sciences Chemistry Computational neuroscience Cheminformatics Drug discovery Medicinal chemistry Virtual screening Convolutional neural network Deep learning Artificial neural network
14	PITTCON 2017 APPLICATION AND METHODOLOGY CODES APPLICATION A B C D Add to Reading List Source URL: pittcon.org Language: English - Date: 2016-06-08 16:34:24 Chemistry Analytical chemistry Chromatography Cheminformatics Chemical pathology Mass spectrometry Chemometrics Process analytical chemistry Gas chromatography Book:Analytical chemistry Bioanalysis
15	Successful Nontarget2016 conference: Non-target screening of organic chemicals for a comprehensive environmental risk assessment Identification of unknown compounds in the natural and engineered aquatic environment was t Add to Reading List Source URL: nontarget2016.ch Language: English - Date: 2016-06-22 03:15:39 Cheminformatics Computational chemistry Drug discovery Swiss Federal Institute of Aquatic Science and Technology Switzerland
16	Chemical Similarity based on Graph Edit Distance: Efficient Implementation and the Challenges of Evaluation Roger Sayle, John May, Noel O’Boyle, Andrew Grant, Stefan Senger and Darren Green Add to Reading List Source URL: cisrg.shef.ac.uk Language: English - Date: 2016-07-22 08:23:17 Drug discovery Cheminformatics Computational chemistry Chemical similarity Chemistry Mathematics Nature Local government in England Graph edit distance Sheffield Edit distance Similarity
17	Big is Not Best – Maximum Common Substructure-based Similarity Searching Edmund Duesbury, John Holliday and Peter Willett Information School, University of Sheffield, Regent Court, 211 Portobello Street, Sheffield S1 4 Add to Reading List Source URL: cisrg.shef.ac.uk Language: English - Date: 2016-07-11 10:00:44 Cheminformatics Computational science Academia Nature Chemical similarity Fingerprint Maximum common subgraph isomorphism problem Algorithm MCS Enhanced Data Rates for GSM Evolution
18	Development of Improved QSAR Models for Predicting A-T Base Pair Mutations Lidiya Stavitskaya, Barbara L. Minnier, R. Daniel Benz, and Naomi L. Kruhlak FDA Center for Drug Evaluation and Research (CDER), 10903 New Hampsh Add to Reading List Source URL: www.leadscope.com Language: English - Date: 2016-01-15 17:48:32 Bacteria Gram-negative bacteria Cheminformatics Medicinal chemistry Computational chemistry Drug discovery Quantitative structureactivity relationship Salmonella Escherichia coli Mutagen UvrABC endonuclease
19	Importance Small Molecules LINCS Field Name Related to Add to Reading List Source URL: www.lincsproject.org Language: English - Date: 2015-08-17 10:51:27 Chemistry Cheminformatics Chemical nomenclature Encodings Simplified molecular-input line-entry system Biological databases Chemical databases International Chemical Identifier Canonical PubChem Chemical substance
20	Abstract # 2640 Importance of Comprehensive Reporting of (Q)SAR Assessments Under ICH M7 Lidiya Stavitskaya, Barbara L. Minnier, Mark W. Powley, Neil R. Hartman, and Naomi L. Kruhlak FDA Center for Drug Evaluation and R Add to Reading List Source URL: www.leadscope.com Language: English - Date: 2016-01-15 17:48:32 Chemistry Academia Biology Cheminformatics Computational chemistry Drug discovery Medicinal chemistry Quantitative structureactivity relationship Ames test Mutagen IPCC Second Assessment Report Research

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