Works matching DE "CHEMISTRY databases"

Results: 24

Academic librarians at play in the field of cheminformatics: building the case for chemistry research data management.

Published in:

Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 10, p. 975, doi. 10.1007/s10822-014-9777-4

By:

McEwen, Leah;
Li, Ye

Publication type:

Article

The Royal Society of Chemistry and the delivery of chemistry data repositories for the community.

Published in:

Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 10, p. 1023, doi. 10.1007/s10822-014-9784-5

By:

Williams, Antony;
Tkachenko, Valery

Publication type:

Article

Linking in silico MS/MS spectra with chemistry data to improve identification of unknowns.

Published in:

Scientific Data, 2019, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41597-019-0145-z

By:

McEachran, Andrew D.;
Balabin, Ilya;
Cathey, Tommy;
Transue, Thomas R.;
Al-Ghoul, Hussein;
Grulke, Chris;
Sobus, Jon R.;
Williams, Antony J.

Publication type:

Article

The Development of a Combined Search for a Heterogeneous Chemistry Database.

Published in:

Data Science Journal, 2015, v. 14, p. 1, doi. 10.5334/dsj-2015-003

By:

Lulu Jiang;
Yuehong Zhao;
Bojun Xu;
Hao Wen

Publication type:

Article

Oxygen potential of high-magnesium magmas.

Published in:

Doklady Earth Sciences, 2013, v. 448, n. 1, p. 149, doi. 10.1134/S1028334X12120185

By:

Ryabchikov, I.

Publication type:

Article

Nanocatalysis: A bibliometric analysis.

Published in:

Kinetics & Catalysis, 2014, v. 55, n. 1, p. 1, doi. 10.1134/S0023158414010194

By:

Zibareva, I.;
Vedyagin, A.;
Bukhtiyarov, V.

Publication type:

Article

New tool can help speed development of new materials.

Published in:: Advanced Materials & Processes, 2012, v. 170, n. 2, p. 8
Publication type:: Article

REVERSED-PHASE LIQUID CHROMATOGRAPHIC METHOD DEVELOPMENT IN AN ANALYTICAL QUALITY BY DESIGN FRAMEWORK.

Published in:

Journal of Liquid Chromatography & Related Technologies, 2013, v. 36, n. 18, p. 2612, doi. 10.1080/10826076.2013.765457

By:

Reid, GeorgeL.;
Cheng, Guilong;
Fortin, DavidT.;
Harwood, JeffreyW.;
Morgado, JamesE.;
Wang, Jian;
Xue, Gang

Publication type:

Article

Assessment of the significance of patent-derived information for the early identification of compound-target interaction hypotheses.

Published in:

Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0214-2

By:

Senger, Stefan

Publication type:

Article

Scaffold analysis of PubChem database as background for hierarchical scaffold-based visualization.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0186-7

By:

Velkoborsky, Jakub;
Hoksza, David

Publication type:

Article

Similar compounds versus similar conformers: complementarity between PubChem 2-D and 3-D neighboring sets.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0163-1

By:

Kim, Sunghwan;
Bolton, Evan;
Bryant, Stephen

Publication type:

Article

ClassyFire: automated chemical classification with a comprehensive, computable taxonomy.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0174-y

By:

Djoumbou Feunang, Yannick;
Eisner, Roman;
Knox, Craig;
Chepelev, Leonid;
Hastings, Janna;
Owen, Gareth;
Fahy, Eoin;
Steinbeck, Christoph;
Subramanian, Shankar;
Bolton, Evan;
Greiner, Russell;
Wishart, David

Publication type:

Article

Managing expectations: assessment of chemistry databases generated by automated extraction of chemical structures from patents.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0097-z

By:

Senger, Stefan;
Bartek, Luca;
Papadatos, George;
Gaulton, Anna

Publication type:

Article

CheS-Mapper 2.0 for visual validation of (Q)SAR models.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0041-7

By:

Gütlein, Martin;
Karwath, Andreas;
Kramer, Stefan

Publication type:

Article

A generalizable definition of chemical similarity for read-across.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0039-1

By:

Floris, Matteo;
Manganaro, Alberto;
Nicolotti, Orazio;
Medda, Ricardo;
Mangiatordi, Giuseppe;
Benfenati, Emilio

Publication type:

Article

A document classifier for medicinal chemistry publications trained on the ChEMBL corpus.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0040-8

By:

Papadatos, George;
van Westen, Gerard;
Croset, Samuel;
Santos, Rita;
Trubian, Simone;
Overington, John

Publication type:

Article

Quantitative estimation of pesticide-likeness for agrochemical discovery.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0042-6

By:

Avram, Sorin;
Funar-Timofei, Simona;
Borota, Ana;
Chennamaneni, Sridhar;
Manchala, Anil;
Muresan, Sorel

Publication type:

Article

UniChem: extension of InChI-based compound mapping to salt, connectivity and stereochemistry layers.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0043-5

By:

Chambers, Jon;
Davies, Mark;
Gaulton, Anna;
Papadatos, George;
Hersey, Anne;
Overington, John

Publication type:

Article

Extended graph-based models for enhanced similarity retrieval in Cavbase.

Published in:

2013

By:

Krotzky, Timo;
Fober, Thomas;
Mernberger, Marco;
Klebe, Gerhard;
Hüllermeier, Eyke

Publication type:

Conference Paper/Materials

A next-generation chemistry database cartridge.

Published in:

2013

By:

Ihlenfeldt, Wolf D.

Publication type:

Conference Paper/Materials

Structure-based classification and ontology in chemistry.

Published in:: Journal of Cheminformatics, 2012, v. 4, n. 1, p. 8, doi. 10.1186/1758-2946-4-8
Publication type:: Article

PRINCEPS: A Computer-Based Approach to the Structural Description and Recognition of Trends within Structural Databases, and Its Application to the Ce-Ni-Si System.

Published in:

Crystals (2073-4352), 2016, v. 6, n. 4, p. 35, doi. 10.3390/cryst6040035

By:

Yiming Guo;
Fredrickson, Daniel C.

Publication type:

Article

Dovetailing biology and chemistry: integrating the Gene Ontology with the ChEBI chemical ontology.

Published in:

BMC Genomics, 2013, v. 14, n. 1, p. 1, doi. 10.1186/1471-2164-14-513

By:

Hill, David P.;
Adams, Nico;
Bada, Mike;
Batchelor, Colin;
Berardini, Tanya Z.;
Dietze, Heiko.;
Drabkin, Harold J.;
Ennis, Marcus;
Foulger, Rebecca E.;
Harris, Midori A.;
Hastings, Janna.;
Kale, Namrata S.;
de Matos, Paula;
Mungall, Christopher J.;
Owen, Gareth;
Roncaglia, Paola;
Steinbeck, Christoph;
Turner, Steve;
Lomax, Jane

Publication type:

Article

Interaction of analytical chemistry with accreditation/certification.

Published in:

2017

By:

Papadakis, Ioannis;
Krokos, Fragoulis;
Trapalis, Christos

Publication type:

Editorial