Zobrazeno 1 - 10
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pro vyhledávání: '"Stephen H. Bryant"'
Publikováno v:
Journal of Cheminformatics
Background The enriched biological activity information of compounds in large and freely-accessible chemical databases like the PubChem Bioassay Database has become a powerful research resource for the scientific research community. Currently, 2D fin
Publikováno v:
Journal of Cheminformatics
Background Atom environments and fragments find wide-spread use in chemical information and cheminformatics. They are the basis of prediction models, an integral part in similarity searching, and employed in structure search techniques. Most of these
Publikováno v:
Journal of Cheminformatics
Background 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 their bioactivities is freel
Publikováno v:
Journal of Cheminformatics
PubChem is an open repository for molecular structures, their properties and biological activities [1]. The number of deposited structures has been steadily increasing since its creation in 2004. Today, it contains more than 92 million substances (Pu
Publikováno v:
Journal of Cheminformatics, Vol 5, Iss 1, p 1 (2013)
Journal of Cheminformatics
Journal of Cheminformatics
Background 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 three-dimensional (3-D) struc
Publikováno v:
Journal of Cheminformatics
Journal of Cheminformatics, Vol 4, Iss 1, p 28 (2012)
Journal of Cheminformatics, Vol 4, Iss 1, p 28 (2012)
Background 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-molecule records contained in
Publikováno v:
Journal of Cheminformatics, Vol 3, Iss 1, p 52 (2011)
Journal of Cheminformatics
Journal of Cheminformatics
Background A significant portion of the biomedical and chemical literature refers to small molecules. The accurate identification and annotation of compound name that are relevant to the topic of the given literature can establish links between scien
Autor:
Stephen H. Bryant, Siqian He, Paul A. Thiessen, Evan E Bolton, Bo Yu, Sunghwan Kim, Wenyao Shi, Lianyi Han, Jian Zhang, Yan Sun, Jiyao Wang, Jie Chen, Vahan Simonyan
Publikováno v:
Journal of Cheminformatics, Vol 3, Iss 1, p 32 (2011)
Journal of Cheminformatics
Journal of Cheminformatics
Background 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 effort to maximize the utility of
Publikováno v:
Journal of Cheminformatics, Vol 3, Iss 1, p 26 (2011)
Journal of Cheminformatics
Journal of Cheminformatics
Background 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 separation between "active/activ
Publikováno v:
Journal of Cheminformatics
Journal of Cheminformatics, Vol 3, Iss 1, p 25 (2011)
Journal of Cheminformatics, Vol 3, Iss 1, p 25 (2011)
Background 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 avoid this overlap computation, es