Complexity and Heterogeneity of Data for Chemical Information Science

[1]  Jürgen Bajorath,et al.  Influence of Search Parameters and Criteria on Compound Selection, Promiscuity, and Pan Assay Interference Characteristics , 2014, J. Chem. Inf. Model..

[2]  Ross McGuire,et al.  Data-driven medicinal chemistry in the era of big data. , 2014, Drug discovery today.

[3]  J. Bajorath,et al.  Learning from 'big data': compounds and targets. , 2014, Drug discovery today.

[4]  George Papadatos,et al.  The ChEMBL bioactivity database: an update , 2013, Nucleic Acids Res..

[5]  David S. Wishart,et al.  DrugBank 4.0: shedding new light on drug metabolism , 2013, Nucleic Acids Res..

[6]  Robert Petryszak,et al.  UniChem: a unified chemical structure cross-referencing and identifier tracking system , 2013, Journal of Cheminformatics.

[7]  Barend Mons,et al.  Open PHACTS: semantic interoperability for drug discovery. , 2012, Drug discovery today.

[8]  Jürgen Bajorath,et al.  Growth of Ligand-Target Interaction Data in ChEMBL Is Associated with Increasing and Activity Measurement-Dependent Compound Promiscuity , 2012, J. Chem. Inf. Model..

[9]  A. Vulpetti,et al.  The experimental uncertainty of heterogeneous public K(i) data. , 2012, Journal of medicinal chemistry.

[10]  Ryan G. Coleman,et al.  ZINC: A Free Tool to Discover Chemistry for Biology , 2012, J. Chem. Inf. Model..

[11]  Evan Bolton,et al.  PubChem's BioAssay Database , 2011, Nucleic Acids Res..

[12]  Jürgen Bajorath,et al.  Assessing the Confidence Level of Public Domain Compound Activity Data and the Impact of Alternative Potency Measurements on SAR Analysis , 2011, J. Chem. Inf. Model..

[13]  John P. Overington,et al.  ChEMBL: a large-scale bioactivity database for drug discovery , 2011, Nucleic Acids Res..

[14]  Antony J. Williams,et al.  ChemSpider:: An Online Chemical Information Resource , 2010 .

[15]  Peter Willett,et al.  From chemical documentation to chemoinformatics: 50 years of chemical information science , 2008, J. Inf. Sci..

[16]  Xin Wen,et al.  BindingDB: a web-accessible database of experimentally determined protein–ligand binding affinities , 2006, Nucleic Acids Res..

[17]  Yanli Wang,et al.  PubChem: Integrated Platform of Small Molecules and Biological Activities , 2008 .

[18]  Johann Gasteiger,et al.  Chemoinformatics: a new field with a long tradition , 2006, Analytical and bioanalytical chemistry.

[19]  Jürgen Bajorath,et al.  Understanding chemoinformatics: a unifying approach. , 2004, Drug Discovery Today.

[20]  Xi Chen,et al.  The Binding Database: data management and interface design , 2002, Bioinform..

[21]  F. Brown.  Chapter 35 – Chemoinformatics: What is it and How does it Impact Drug Discovery. , 1998 .