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Longer titles found: List of cheminformatics toolkits (view), Journal of Cheminformatics (view)

searching for Cheminformatics 66 found (243 total)

International Chemical Identifier (2,538 words) [view diff] exact match in snippet view article find links to article

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

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

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

List of toolkits (141 words) [view diff] exact match in snippet view article find links to article

Window Toolkit Accessibility Toolkit Adventure Game Toolkit B-Toolkit Cheminformatics toolkits Dojo Toolkit Fox toolkit GTK, the GIMP Toolkit Google Web

Yvonne Connolly Martin (1,092 words) [view diff] exact match in snippet view article find links to article

Yvonne Connolly Martin (born September 13, 1936) is an American cheminformatics and computer-aided drug design expert who rose to the rank of Senior Volwiler

PubChem (958 words) [view diff] exact match in snippet view article find links to article

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

Clean Energy Project (604 words) [view diff] exact match in snippet view article find links to article

of High-performance Materials for Organic Photovoltaics by Means of Cheminformatics. Energy & Environmental Science 4 (2011), 4849–4861. J. Hachmann; R

Pyr-T (215 words) [view diff] exact match in snippet view article find links to article

"Using cheminformatics to predict cross reactivity of "designer drugs" to their currently available immunoassays". Journal of Cheminformatics. 6: 22.

Tautomer (1,492 words) [view diff] exact match in snippet view article find links to article

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

List of free and open-source software packages (4,780 words) [view diff] no match in snippet view article find links to article

This is a list of free and open-source software (FOSS) packages, computer software licensed under free software licenses and open-source licenses. Software

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. "ChemSpider

Emma Schymanski (2,137 words) [view diff] exact match in snippet view article find links to article

and is an advocate for open science. She is currently a Professor of Cheminformatics at the University of Luxembourg. Schymanski graduated with a Bachelor

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

2013 to allow users to access a complete and free, easy-to-install cheminformatics infrastructure. In December 2013, the operations of the SureChem patent

Crystallography Open Database (280 words) [view diff] exact match in snippet view article find links to article

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

Michael Berthold (949 words) [view diff] exact match in snippet view article find links to article

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

Joint Committee on Atomic and Molecular Physical Data (64 words) [view diff] exact match in snippet view article find links to article

Extensible Markup Language (XML) Data dictionaries and chemical identifier" (PDF). IUPAC CPEP The Subcommittee on Cheminformatics Data Standards (SCDS)

Molecule editor (305 words) [view diff] exact match in snippet view article find links to article

224–232. doi:10.1021/jm030267j. PMID 14695836. Molecular structure input on the web The Chemical Structure Editor: Bridging Chemistry and Cheminformatics

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

"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

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

BRENDA (2,869 words) [view diff] exact match in snippet view article find links to article

P (2013). "JSME: a free molecule editor in JavaScript". Journal of Cheminformatics. 5: 24. doi:10.1186/1758-2946-5-24. PMC 3662632. PMID 23694746. Gremse

Computational engineering (1,040 words) [view diff] exact match in snippet view article find links to article

of chemical compounds/molecules and solids, computational chemistry/cheminformatics, molecular mechanics simulations, computational chemical methods in

Supercell (crystal) (528 words) [view diff] exact match in snippet view article

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

Anthony Nicholls (physicist) (293 words) [view diff] exact match in snippet view article

work at OpenEye. OpenEye has employed a number of notable people in cheminformatics, including Roger Sayle, developer of RasMol. Greetings from Info Mesa

Lady Doak College (539 words) [view diff] exact match in snippet view article find links to article

Science (B.Sc.(specialization)): Mathematics, Physics, Chemistry with Cheminformatics, Botany (specialization in Industrial Microbiology) and Zoology (specialization

John Wilbanks (1,086 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

Sublimation (phase transition) (2,429 words) [view diff] exact match in snippet view article

Ferrari, Luna; Van Mourik, Tanja; Mitchell, John B. O. (2014). "Uniting Cheminformatics and Chemical Theory To Predict the Intrinsic Aqueous Solubility of

ZINC database (441 words) [view diff] exact match in snippet view article find links to article

of the ZINC database using atom pair 3D-fingerprints". Journal of Cheminformatics. 7. doi:10.1186/s13321-014-0051-5. PMC 4352573. PMID 25750664. Panagiotopoulos

KNIME (1,512 words) [view diff] exact match in snippet view article find links to article

; Berthold, M.; Steinbeck, C. (2013). "KNIME-CDK: Workflow-driven Cheminformatics". BMC Bioinformatics. 14: 257. doi:10.1186/1471-2105-14-257. PMC 3765822

Melting point (3,069 words) [view diff] exact match in snippet view article find links to article

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

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

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) (1,385 words) [view diff] exact match in snippet view article

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

Scientific workflow system (1,542 words) [view diff] exact match in snippet view article find links to article

system Pipeline Pilot, graphical programming with many tools to address Cheminformatics workflows Swift parallel scripting language, a scripting language with

Samir K. Brahmachari (1,066 words) [view diff] exact match in snippet view article find links to article

from the Chief Mentor - Open Source Drug Discovery". "OSDD to tap cheminformatics for novel drugs - BioSpectrumIndia". Archived from the original on

Jacqueline Hughes-Oliver (495 words) [view diff] exact match in snippet view article find links to article

faculty member in 1992. At NCSU, she directed the Exploratory Center for Cheminformatics Research, a large research group that she founded in 2005 with a large

Women in chemistry (2,496 words) [view diff] exact match in snippet view article find links to article

Connolly Martin (born 1936), American physical biochemist working on cheminformatics and computer-aided drug design in the US Marie Marynard Daly (1921–2001)

Hierarchical editing language for macromolecules (655 words) [view diff] exact match in snippet view article find links to article

"The Pistoia Alliance and EMBL-EBI announce HELM collaboration for cheminformatics". ebi.ac.uk. 4 February 2014. Retrieved 17 Nov 2014. Rotstein, Sergio

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. "Grants

Representative sequences (748 words) [view diff] exact match in snippet view article find links to article

Sequence Representation: Bridging the Gap between Bioinformatics and Cheminformatics". Journal of Chemical Information and Modeling. 51 (9): 2186–2208.

High-throughput screening (4,314 words) [view diff] exact match in snippet view article find links to article

relationships for each compound. With accompanying curve fitting and cheminformatics software qHTS data yields half maximal effective concentration (EC50)

International Union of Pure and Applied Chemistry (2,533 words) [view diff] exact match in snippet view article find links to article

values stated in the IUPAC strategic plan Committee on Publications and Cheminformatics Data Standards (CPCDS) Designing and implementing IUPAC publications

Genostar (432 words) [view diff] exact match in snippet view article find links to article

2010-05-13. "Integrators « ChemAxon - toolkits and desktop applications for cheminformatics". Archived from the original on 2010-05-11. Retrieved 2010-05-16. Genostar

Solubility (6,544 words) [view diff] exact match in snippet view article find links to article

De Ferrari, L.; van Mourik, T.; Mitchell, J. B. O. (2014). "Uniting Cheminformatics and Chemical Theory To Predict the Intrinsic Aqueous Solubility of

Solvent model (4,370 words) [view diff] exact match in snippet view article find links to article

435308. Ratkova, E. L.; Fedorov, M. V. (2011). "Combination of RISM and Cheminformatics for Efficient Predictions of Hydration Free Energy of Polyfragment

Solvent model (4,370 words) [view diff] exact match in snippet view article find links to article

435308. Ratkova, E. L.; Fedorov, M. V. (2011). "Combination of RISM and Cheminformatics for Efficient Predictions of Hydration Free Energy of Polyfragment

List of electronic laboratory notebook software packages (1,189 words) [view diff] exact match in snippet view article find links to article

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

Biobase (company) (1,310 words) [view diff] exact match in snippet view article

by BIOBASE (Alexander Kel): Net2Drug: Integrated Labwork, Bio- and Cheminformatics technology for fighting breast cancer (9 partners; funded under EU6)

Pointwise mutual information (1,854 words) [view diff] exact match in snippet view article find links to article

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

Multi-label classification (3,048 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 (1,728 words) [view diff] exact match in snippet view article find links to article

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

Vinod Scaria (3,166 words) [view diff] exact match in snippet view article find links to article

on 11 April 2013. Retrieved 10 February 2013. "Crowd Computing for Cheminformatics". RNA Biology. Archived from the original on 12 January 2013. Retrieved

2′-Acetoxycocaine (311 words) [view diff] exact match in snippet view article find links to article

(3): 925–1024. doi:10.1021/cr9700538. PMID 11749256. "Molinspiration Cheminformatics: Calculation of Molecular Properties and Bioactivity Score". Archived

BioMed Central (1,336 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 "Access to articles". BioMed Central.

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

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

List of filename extensions (F–L) (968 words) [view diff] exact match in snippet view article

same as HEIC. HH C++ header file HIN HyperChem HIN format. Used in cheminformatics applications and on the web for storing and exchanging 3D molecule

Natural product (12,428 words) [view diff] exact match in snippet view article find links to article

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

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

Optical chemical structure recognition (345 words) [view diff] exact match in snippet view article find links to article

structure recognition in images and scanned documents". Journal of Cheminformatics. 14 (1): 61. doi:10.1186/s13321-022-00642-3. ISSN 1758-2946. PMC 9461257

Andrea Volkamer (681 words) [view diff] exact match in snippet view article find links to article

and FAIR Python pipelines to assist in structural bioinformatics and cheminformatics research". Nucleic Acids Research. 50 (W1): W753 – W760. doi:10.1093/nar/gkac267

German Network for Bioinformatics Infrastructure (2,500 words) [view diff] exact match in snippet view article find links to article

T; Hilbig, M; Schomburg, KT; Volkamer, A; Rarey, M (2017). "From cheminformatics to structure-based design: Web services and desktop applications based

Peptide library (1,036 words) [view diff] exact match in snippet view article find links to article

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

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

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

Jordi Mestres i López (1,086 words) [view diff] exact match in snippet view article find links to article

Park (PRBB). He is chair of the organizing committee of the QSAR, Cheminformatics and Modeling Society's 24th European Symposium on Quantitative Structure-Activity

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

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

List of Brooklyn College alumni (12,982 words) [view diff] exact match in snippet view article find links to article

Wiener (B.S. 1945) chemist, physician and psychologist, and pioneer in cheminformatics and chemical graph theory Martin Goetz (B.A. 1953), pioneer in the

Phosphetane (5,139 words) [view diff] exact match in snippet view article find links to article

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

Faculty of Science, Kasetsart University (3,821 words) [view diff] exact match in snippet view article find links to article

Applied Chemistry, LCAC Analytical Method Development in Trace Analysis Cheminformatics Research Unit Natural Products and Organic Synthesis, NPOS Innovative

List of protein subcellular localization prediction tools (5,169 words) [view diff] exact match in snippet view article find links to article

r=MicroT_CDS/index 2013 DrugBank DrugBank is a unique bioinformatics/cheminformatics resource that combines detailed drug (i.e. chemical) data with comprehensive