Zobrazeno 1 - 10
of 20
pro vyhledávání: '"Evan E, Bolton"'
Publikováno v:
Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-22 (2024)
Abstract PubChem ( https://pubchem.ncbi.nlm.nih.gov ) is a public chemical information resource containing more than 100 million unique chemical structures. One of the most requested tasks in PubChem and other chemical databases is to search chemical
Externí odkaz:
https://doaj.org/article/7114178bfe8a4ee48adb958256877300
Autor:
Antanas Vaitkus, Andrius Merkys, Thomas Sander, Miguel Quirós, Paul A. Thiessen, Evan E. Bolton, Saulius Gražulis
Publikováno v:
Journal of Cheminformatics, Vol 15, Iss 1, Pp 1-15 (2023)
Abstract Knowledge about the 3-dimensional structure, orientation and interaction of chemical compounds is important in many areas of science and technology. X-ray crystallography is one of the experimental techniques capable of providing a large amo
Externí odkaz:
https://doaj.org/article/5b4f5ffb853145268e821356880e0fa4
Autor:
Emma L. Schymanski, Todor Kondić, Steffen Neumann, Paul A. Thiessen, Jian Zhang, Evan E. Bolton
Publikováno v:
Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-15 (2021)
Abstract Compound (or chemical) databases are an invaluable resource for many scientific disciplines. Exposomics researchers need to find and identify relevant chemicals that cover the entirety of potential (chemical and other) exposures over entire
Externí odkaz:
https://doaj.org/article/858482e9019a4de287d29a0488fb88db
Autor:
Emma L. Schymanski, Evan E. Bolton
Publikováno v:
Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-3 (2021)
Abstract The ability to access chemical information openly is an essential part of many scientific disciplines. The Journal of Cheminformatics is leading the way for rigorous, open cheminformatics in many ways, but there remains room for improvement
Externí odkaz:
https://doaj.org/article/a9a29a59baec4613b87a764d984a3174
Publikováno v:
Journal of Cheminformatics, Vol 11, Iss 1, Pp 1-11 (2019)
Abstract PubChem is a chemical data repository that provides comprehensive information on various chemical entities. It contains a wealth of chemical information from hundreds of data sources. Programmatic access to this large amount of data provides
Externí odkaz:
https://doaj.org/article/714313a310d84ffdba872260e76eb61d
Publikováno v:
Journal of Cheminformatics, Vol 10, Iss 1, Pp 1-40 (2018)
Abstract Background PubChem is a chemical information repository, consisting of three primary databases: Substance, Compound, and BioAssay. When individual data contributors submit chemical substance descriptions to Substance, the unique chemical str
Externí odkaz:
https://doaj.org/article/22ad18a5ff6f478e8b0f14e3c88a2e7f
Autor:
Shankar Subramanian, Roman Eisner, Craig Knox, Evan E Bolton, Janna Hastings, Eoin Fahy, Yannick Djoumbou Feunang, Russell Greiner, Christoph Steinbeck, Leonid L. Chepelev, Gareth Owen, David S. Wishart
Publikováno v:
Journal of Cheminformatics
Background Scientists have long been driven by the desire to describe, organize, classify, and compare objects using taxonomies and/or ontologies. In contrast to biology, geology, and many other scientific disciplines, the world of chemistry still la
Autor:
Oliver S. Smart, Paul Emsley, Cary B. Bauer, David A. Case, John L. Markley, Joseph Marcotrigiano, Jasmine Young, Atsushi Nakagawa, Seth F. Harris, Haruki Nakamura, Wolfram Tempel, Radka Svobodová, T. Krojer, Pamela A. Williams, Robert T. Nolte, Catherine E. Peishoff, Jorg Hendle, Chenghua Shao, Jeff Blaney, Dale E. Tronrud, Paul D. Adams, Randy J. Read, Marc C. Nicklaus, Kirk Clark, Helen M. Berman, Jeffrey A. Bell, Evan E Bolton, Suzanna C. Ward, Stephen K. Burley, Alan E. Mark, Garib N. Murshudov, Victoria A. Feher, Matthew T. Miller, John Spurlino, Sameer Velankar, Steven Sheriff, Tom Darden, Wladek Minor, Talapady N. Bhat, John D. Westbrook, Gerard J. Kleywegt, Terry R. Stouch, Huanwang Yang, Gérard Bricogne, Thomas C. Terwilliger, Anil K. Padyana, Zukang Feng, Colin R. Groom, Andrzej Joachimiak, David G. Brown, Anthony Nicholls, Gaetano T. Montelione, Thomas Holder, Kathleen Aertgeerts, Stephen M. Soisson, Gregory L. Warren, Susan Pieniazek
Publikováno v:
Structure (London, England : 1993), vol 24, iss 4
Adams, PD; Aertgeerts, K; Bauer, C; Bell, JA; Berman, HM; Bhat, TN; et al.(2016). Outcome of the First wwPDB/CCDC/D3R Ligand Validation Workshop. Structure, 24(4), 502-508. doi: 10.1016/j.str.2016.02.017. Lawrence Berkeley National Laboratory: Lawrence Berkeley National Laboratory. Retrieved from: http://www.escholarship.org/uc/item/42h5d920
Adams, PD; Aertgeerts, K; Bauer, C; Bell, JA; Berman, HM; Bhat, TN; et al.(2016). Outcome of the First wwPDB/CCDC/D3R Ligand Validation Workshop. Structure, 24(4), 502-508. doi: 10.1016/j.str.2016.02.017. Lawrence Berkeley National Laboratory: Lawrence Berkeley National Laboratory. Retrieved from: http://www.escholarship.org/uc/item/42h5d920
Crystallographic studies of ligands bound to biological macromolecules (proteins and nucleic acids) represent\ud an important source of information concerning drug-target interactions, providing atomic level insights\ud into the physical chemistry of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e2fa7fc51624930579bc888e19578253
https://www.repository.cam.ac.uk/handle/1810/254110
https://www.repository.cam.ac.uk/handle/1810/254110
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:
The Journal of Chemical Physics. 107:119-123
The three lowest lying isomers of Al2H2, the planar dibridged hydrogen D2h form, the planar vinylidene-like C2v form, and the planar monobridged hydrogen Cs form, were examined using high level ab initio methods. The highest level treatment of the en