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searching for Journal of Cheminformatics 43 found (60 total)

alternate case: journal of Cheminformatics

International Chemical Identifier (2,513 words) [view diff] exact match in snippet view article find links to article

"InChI - the worldwide chemical structure identifier standard". Journal of Cheminformatics. 5 (1): 7. doi:10.1186/1758-2946-5-7. PMC 3599061. PMID 23343401

Chemistry Development Kit (1,310 words) [view diff] exact match in snippet view article find links to article

depiction, molecular formulas, and substructure searching". Journal of Cheminformatics. 9 (1): 33. doi:10.1186/s13321-017-0220-4. ISSN 1758-2946. PMC 5461230

CompTox Chemicals Dashboard (991 words) [view diff] exact match in snippet view article find links to article

Dashboard: a community data resource for environmental chemistry". Journal of Cheminformatics. 9 (1): 61. doi:10.1186/s13321-017-0247-6. PMC 5705535. PMID 29185060

Open Babel (412 words) [view diff] exact match in snippet view article find links to article

Hutchison, G. R. (2011). "Open Babel: An open chemical toolbox". Journal of Cheminformatics. 3: 33. doi:10.1186/1758-2946-3-33. PMC 3198950. PMID 21982300

Peter Murray-Rust (1,030 words) [view diff] exact match in snippet view article find links to article

Open Standards in chemistry: The Blue Obelisk five years on". Journal of Cheminformatics. 3 (1): 37. doi:10.1186/1758-2946-3-37. PMC 3205042. PMID 21999342

JME Molecule Editor (280 words) [view diff] exact match in snippet view article find links to article

modeling Ertl, Peter (2010). "Molecular structure input on the web". Journal of Cheminformatics. 2 (1): 1. doi:10.1186/1758-2946-2-1. PMC 2827360. PMID 20298528

PubChem (960 words) [view diff] exact match in snippet view article find links to article

programmatic access to chemical annotations integrated in PubChem". Journal of Cheminformatics. 11 (1): 56. doi:10.1186/s13321-019-0375-2. PMC 6688265. PMID 31399858

List of cheminformatics toolkits (381 words) [view diff] exact match in snippet view article find links to article

depiction, molecular formulas, and substructure searching". Journal of Cheminformatics. 9 (1): 33. doi:10.1186/s13321-017-0220-4. PMC 5461230. PMID 29086040

Tautomer (1,483 words) [view diff] exact match in snippet view article find links to article

"InChI - the worldwide chemical structure identifier standard". Journal of Cheminformatics. 5 (1): 7. doi:10.1186/1758-2946-5-7. PMC 3599061. PMID 23343401

Chemical database (2,328 words) [view diff] exact match in snippet view article find links to article

M. (2000). "Small Molecule Subgraph Detector (SMSD) toolkit". Journal of Cheminformatics. 1 (1): 12. doi:10.1186/1758-2946-1-12. PMC 2820491. PMID 20298518

Quantitative structure–activity relationship (4,313 words) [view diff] exact match in snippet view article find links to article

qualitative and quantitative structure–activity relationship models". Journal of Cheminformatics. 7: 32. doi:10.1186/s13321-015-0082-6. PMC 4479250. PMID 26110025

Crystallography Open Database (277 words) [view diff] exact match in snippet view article find links to article

conversion of crystal structures into 3D printable files using Jmol". Journal of Cheminformatics. 8 (1): 66. doi:10.1186/s13321-016-0181-z. PMC 5122160. PMID 27933103

ChemSpider (1,196 words) [view diff] exact match in snippet view article find links to article

multi-source chemical dictionary: The impact on text mining". Journal of Cheminformatics. 2 (1): 3. doi:10.1186/1758-2946-2-3. PMC 2848622. PMID 20331846

Blue Obelisk (329 words) [view diff] exact match in snippet view article find links to article

Open Standards in chemistry: The Blue Obelisk five years on". Journal of Cheminformatics. 3 (1): 37. doi:10.1186/1758-2946-3-37. PMC 3205042. PMID 21999342

Michael Berthold (853 words) [view diff] exact match in snippet view article find links to article

Knowledge Discovery (DMKD), Knowledge and Information Systems (KIS), Journal of Cheminformatics (JCIS), and International Journal of Computational Intelligence

Pan-assay interference compounds (397 words) [view diff] exact match in snippet view article find links to article

(2016). "Badapple: promiscuity patterns from noisy evidence". Journal of Cheminformatics. 8: 29. doi:10.1186/s13321-016-0137-3. PMC 4884375. PMID 27239230

Ionotropic GABA receptor (687 words) [view diff] exact match in snippet view article find links to article

"Ionotropic GABA receptors: modelling and design of selective ligands". Journal of Cheminformatics. 2 (S1): P49. doi:10.1186/1758-2946-2-s1-p49. PMC 2867184. Carlton

Supercell (crystal) (496 words) [view diff] exact match in snippet view article

of atomic substitutions and partial occupancies in crystals". Journal of Cheminformatics. 8 (1): 17. doi:10.1186/s13321-016-0129-3. ISSN 1758-2946. PMC 4818540

Apache Taverna (1,363 words) [view diff] exact match in snippet view article find links to article

on the cheminformatics open workflow environment CDK-Taverna". Journal of Cheminformatics. 3: 54. doi:10.1186/1758-2946-3-54. PMC 3292505. PMID 22166170

John Wilbanks (1,084 words) [view diff] exact match in snippet view article find links to article

PMID 19815759. Wilbanks, J. (2011). "Openness as infrastructure". Journal of Cheminformatics. 3 (1): 36. doi:10.1186/1758-2946-3-36. PMC 3197551. PMID 21999327

Toxicophore (388 words) [view diff] exact match in snippet view article find links to article

model generation using supervised learning approaches" (PDF). Journal of Cheminformatics. 4 (1): 10. doi:10.1186/1758-2946-4-10. PMC 3542175. PMID 22587596

Origin (data analysis software) (1,294 words) [view diff] exact match in snippet view article

1993/?? Origin 2 "Liborigin". 21 January 2024. Review article in Journal of Cheminformatics, Jan 2018 "Origin Viewer". Malvern Instruments Completes Acquisition

Molecule mining (1,727 words) [view diff] exact match in snippet view article find links to article

M. (2009). "Small Molecule Subgraph Detector (SMSD) toolkit". Journal of Cheminformatics. 1 (1): 12. doi:10.1186/1758-2946-1-12. PMC 2820491. PMID 20298518

Melting point (3,045 words) [view diff] exact match in snippet view article find links to article

with several hundred thousand compounds mined from PATENTS". Journal of Cheminformatics. 8: 2. doi:10.1186/s13321-016-0113-y. PMC 4724158. PMID 26807157

Galaxy (computational biology) (1,705 words) [view diff] exact match in snippet view article

user-friendly cheminformatics analysis on the Galaxy platform". Journal of Cheminformatics. 12 (1): 40. doi:10.1186/s13321-020-00442-7. PMC 7268608. PMID 33431029

OnlineHPC (718 words) [view diff] exact match in snippet view article find links to article

on the cheminformatics open workflow environment CDK-Taverna". Journal of Cheminformatics. 3: 54. doi:10.1186/1758-2946-3-54. PMC 3292505. PMID 22166170

Matched molecular pair analysis (1,417 words) [view diff] exact match in snippet view article find links to article

interpret QSARs and aid the molecular optimization process". Journal of Cheminformatics. 6 (1): 48. doi:10.1186/s13321-014-0048-0. PMC 4272757. PMID 25544551

Molecular descriptor (922 words) [view diff] exact match in snippet view article find links to article

Takagi, T. (2018). Mordred: A molecular descriptor calculator. Journal of Cheminformatics, 10(1), 1–14. https://doi.org/10.1186/s13321-018-0258-y Yap, C

Emma Schymanski (2,086 words) [view diff] exact match in snippet view article find links to article

Assessment of Small Molecule Identification 2016: automated methods". Journal of Cheminformatics. 9 (1): 22. doi:10.1186/s13321-017-0207-1. ISSN 1758-2946. PMC 5368104

Robert Stevens (scientist) (1,440 words) [view diff] exact match in snippet view article

"Structure-based classification and ontology in chemistry". Journal of Cheminformatics. 4: 8. doi:10.1186/1758-2946-4-8. PMC 3361486. PMID 22480202.

Pointwise mutual information (1,657 words) [view diff] exact match in snippet view article find links to article

analysis of chemical compounds using pointwise mutual information". Journal of Cheminformatics. 13 (1): 3. doi:10.1186/s13321-020-00483-y. ISSN 1758-2946. PMC 7798221

List of electronic laboratory notebook software packages (1,148 words) [view diff] exact match in snippet view article find links to article

(May 2017). "Electronic lab notebooks: can they replace paper?". Journal of Cheminformatics. 9 (1): 31. doi:10.1186/s13321-017-0221-3. PMC 5443717. PMID 29086051

Multi-label classification (2,914 words) [view diff] exact match in snippet view article find links to article

high-throughput screening assays using Bayesian active learning". Journal of Cheminformatics. 8: 64. doi:10.1186/s13321-016-0177-8. ISSN 1758-2946. PMC 5105261

Inte:Ligand (1,746 words) [view diff] exact match in snippet view article find links to article

antagonist ligands of the nuclear receptors using 3D-pharmacophores". Journal of Cheminformatics. 8 (1): 43. doi:10.1186/s13321-016-0154-2. ISSN 1758-2946. PMC 5011875

Hanoch Senderowitz (1,507 words) [view diff] exact match in snippet view article find links to article

material-informatics: application to photovoltaic solar cells". Journal of Cheminformatics. 9 (1): 34. doi:10.1186/s13321-017-0224-0. ISSN 1758-2946. PMC 5461245

SIRIUS (software) (5,845 words) [view diff] exact match in snippet view article

2013). "Computational mass spectrometry for small molecules". Journal of Cheminformatics. 5 (1): 12. doi:10.1186/1758-2946-5-12. PMC 3648359. PMID 23453222

Antony John Williams (2,827 words) [view diff] exact match in snippet view article find links to article

Game: Leveraging Open Data and crowdsourcing for education". Journal of Cheminformatics. 1 (1): 9. doi:10.1186/1758-2946-1-9. PMC 3225864. PMID 20298527

Natural product (9,571 words) [view diff] exact match in snippet view article find links to article

"Review on natural products databases: where to find data in 2020". Journal of Cheminformatics. 12 (1): 20. doi:10.1186/s13321-020-00424-9. PMC 7118820. PMID 33431011

BioMed Central (1,234 words) [view diff] exact match in snippet view article find links to article

Interest. Or why I am stepping down as Editor-in-Chief of the Journal of Cheminformatics". doi:10.5281/ZENODO.4926031. {{cite journal}}: Cite journal requires

Fabio Rinaldi (954 words) [view diff] exact match in snippet view article find links to article

Rinaldi, F. (2019). "OGER++: Hybrid multi-type entity recognition". Journal of Cheminformatics. 11 (1): 7. doi:10.1186/s13321-018-0326-3. PMC 6689863. PMID 30666476

Peptide library (1,023 words) [view diff] exact match in snippet view article find links to article

and sequence diversity-oriented random peptide library design". Journal of Cheminformatics. 11 (1): 25. doi:10.1186/s13321-019-0347-6. PMC 6437963. PMID 30923940

Tellurophenes (5,041 words) [view diff] exact match in snippet view article find links to article

semantic chemical editor, visualization, and analysis platform". Journal of Cheminformatics. 4 (1): 17. doi:10.1186/1758-2946-4-17. ISSN 1758-2946. PMC 3542060

Phosphetane (5,154 words) [view diff] exact match in snippet view article find links to article

semantic chemical editor, visualization, and analysis platform". Journal of Cheminformatics. 4 (1): 17. doi:10.1186/1758-2946-4-17. ISSN 1758-2946. PMC 3542060