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PubChem3D

  1. Content type: Research article

    PubChem is a public repository for biological activities of small molecules. For the efficient use of its vast amount of chemical information, PubChem performs 2-dimensional (2-D) and 3-dimensional (3-D) neigh...

    Authors: Sunghwan Kim, Evan E. Bolton and Stephen H. Bryant

    Citation: Journal of Cheminformatics 2016 8:62

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  2. Content type: Research article

    Developing structure–activity relationships (SARs) of molecules is an important approach in facilitating hit exploration in the early stage of drug discovery. Although information on millions of compounds and ...

    Authors: Sunghwan Kim, Lianyi Han, Bo Yu, Volker D Hähnke, Evan E Bolton and Stephen H Bryant

    Citation: Journal of Cheminformatics 2015 7:33

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  3. Content type: Research article

    PubChem is a free and publicly available resource containing substance descriptions and their associated biological activity information. PubChem3D is an extension to PubChem containing computationally-derived...

    Authors: Sunghwan Kim, Evan E Bolton and Stephen H Bryant

    Citation: Journal of Cheminformatics 2013 5:1

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  4. Content type: Research article

    To improve the utility of PubChem, a public repository containing biological activities of small molecules, the PubChem3D project adds computationally-derived three-dimensional (3-D) descriptions to the small-...

    Authors: Sunghwan Kim, Evan E Bolton and Stephen H Bryant

    Citation: Journal of Cheminformatics 2012 4:28

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  5. Content type: Software

    PubChem is an open repository for small molecules and their experimental biological activity. PubChem integrates and provides search, retrieval, visualization, analysis, and programmatic access tools in an eff...

    Authors: Evan E Bolton, Jie Chen, Sunghwan Kim, Lianyi Han, Siqian He, Wenyao Shi, Vahan Simonyan, Yan Sun, Paul A Thiessen, Jiyao Wang, Bo Yu, Jian Zhang and Stephen H Bryant

    Citation: Journal of Cheminformatics 2011 3:32

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  6. Content type: Research article

    The use of 3-D similarity techniques in the analysis of biological data and virtual screening is pervasive, but what is a biologically meaningful 3-D similarity value? Can one find statistically significant se...

    Authors: Sunghwan Kim, Evan E Bolton and Stephen H Bryant

    Citation: Journal of Cheminformatics 2011 3:26

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  7. Content type: Research article

    PubChem is a free and open public resource for the biological activities of small molecules. With many tens of millions of both chemical structures and biological test results, PubChem is a sizeable system wit...

    Authors: Evan E Bolton, Sunghwan Kim and Stephen H Bryant

    Citation: Journal of Cheminformatics 2011 3:13

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  8. Content type: Research article

    The shape diversity of 16.4 million biologically relevant molecules from the PubChem Compound database and their 1.46 billion diverse conformers was explored as a function of molecular volume.

    Authors: Evan E Bolton, Sunghwan Kim and Stephen H Bryant

    Citation: Journal of Cheminformatics 2011 3:9

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  9. Content type: Research article

    PubChem, an open archive for the biological activities of small molecules, provides search and analysis tools to assist users in locating desired information. Many of these tools focus on the notion of chemica...

    Authors: Evan E Bolton, Sunghwan Kim and Stephen H Bryant

    Citation: Journal of Cheminformatics 2011 3:4

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