Skip to main content

PubChem3D

  1. Research article

    PubChem structure–activity relationship (SAR) clusters

    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 ...

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

    Journal of Cheminformatics 2015 7:33

    Published on: 7 July 2015

  2. Research article

    PubChem3D: conformer ensemble accuracy

    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...

    Sunghwan Kim, Evan E Bolton and Stephen H Bryant

    Journal of Cheminformatics 2013 5:1

    Published on: 7 January 2013

  3. Software

    PubChem3D: a new resource for scientists

    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...

    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

    Journal of Cheminformatics 2011 3:32

    Published on: 20 September 2011

  4. Research article

    PubChem3D: Biologically relevant 3-D similarity

    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...

    Sunghwan Kim, Evan E Bolton and Stephen H Bryant

    Journal of Cheminformatics 2011 3:26

    Published on: 22 July 2011

  5. Research article

    PubChem3D: Shape compatibility filtering using molecular shape quadrupoles

    PubChem provides a 3-D neighboring relationship, which involves finding the maximal shape overlap between two static compound 3-D conformations, a computationally intensive step. It is highly desirable to avoi...

    Sunghwan Kim, Evan E Bolton and Stephen H Bryant

    Journal of Cheminformatics 2011 3:25

    Published on: 20 July 2011

  6. Research article

    PubChem3D: Similar conformers

    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...

    Evan E Bolton, Sunghwan Kim and Stephen H Bryant

    Journal of Cheminformatics 2011 3:13

    Published on: 9 May 2011

  7. Research article

    PubChem3D: Diversity of shape

    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.

    Evan E Bolton, Sunghwan Kim and Stephen H Bryant

    Journal of Cheminformatics 2011 3:9

    Published on: 21 March 2011

  8. Research article

    PubChem3D: Conformer generation

    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...

    Evan E Bolton, Sunghwan Kim and Stephen H Bryant

    Journal of Cheminformatics 2011 3:4

    Published on: 27 January 2011