Results 101 to 110 of about 12,214 (208)

Journal of Cheminformatics - Volume 5

, 2013
Collection of all CC-BY-licensed Volume 4 papers from the Journal of Cheminformatics.
Egon Willighagen (96390)
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Polypharmacy and Drug–Drug Interactions in Chronic Obstructive Pulmonary Disease: A Narrative Clinical Review

Pharmaceutics
Background: Chronic obstructive pulmonary disease (COPD) is commonly managed alongside multimorbidity, polypharmacy, recurrent treatment escalation, and older age, all of which increase vulnerability to drug–drug interactions (DDIs).
Maria-Medana Drăgoi, Florina-Diana Goldiș, Sabina-Oana Vasii, Daiana Colibășanu, Liana Suciu, Angela Caunii, Lucreția Udrescu   +6 more
doaj   +1 more source

Cheminformatics 2.0

, 2008
Some brief notes on and links to presentations from the MCISB / NaCTeM workshop on Chemical Informatics and Data-driven Science, held at the MIB in Manchester, 4th March 2008. Douglas Kell: overview of issues for chemical genomics and systems biology Sophia Ananiadou: Text mining and semantic markup David DeRoure, University of Southampton.
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Cheminformatics methods.

, 2012
New associations discovered by cheminformatics methods. The Similarity Ensemble Approach (SEA) uses ligand similarity methods to discover potential new associations between drugs and targets. Reprinted with permission from [33].
Russ B. Altman (6158), Konrad J. Karczewski (107090), Roxana Daneshjou (107092)   +2 more
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Prediction of compound-target interaction using several artificial intelligence algorithms and comparison with a consensus-based strategy

Journal of Cheminformatics
For understanding a chemical compound’s mechanism of action and its side effects, as well as for drug discovery, it is crucial to predict its possible protein targets.
Karina Jimenes-Vargas, Alejandro Pazos, Cristian R. Munteanu, Yunierkis Perez-Castillo, Eduardo Tejera   +4 more
doaj   +1 more source

Deep Molecular Representation in Cheminformatics

, 2019
It is clear that the molecular representations are clustered by the corresponding ELUMO values 7 Conclusion In this work the applications of machine learning in Cheminformatics are outlined together with the background of quantum-chemical  ..
Saydam, Serkan ; https://orcid.org/, Ramandi, HL, Crosky, A ; https://orcid.org/, Hamed Lamei Ramandi, Mojtaba Maghrebi, Lamei Ramandi, Hamed ; https://orcid.org/, Jiang, P, Alan Crosky, Peng Jiang, Maghrebi, Mojtaba ; https://orcid.org/, Serkan Saydam   +10 more
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Cheminformatics in advancing dengue antiviral research: From conventional molecular modeling (MM) to current artificial intelligence (AI) approaches

European Journal of Medicinal Chemistry Reports
Cheminformatics has rapidly evolved and garnered widespread attention due to its potential to accelerate the process and reduce the cost of drug design and development.
Rinki Prasad Bhagat, Sk Abdul Amin, Lucia Sessa, Simona Concilio, Stefano Piotto, Shovanlal Gayen   +5 more
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cheminformatics

Citation: 'cheminformatics' in the IUPAC Compendium of Chemical Terminology, 5th ed.; International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. 10.1351/goldbook.11421 • License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International for individual terms.
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CineMol: a programmatically accessible direct-to-SVG 3D small molecule drawer

Journal of Cheminformatics
Effective visualization of small molecules is paramount in conveying concepts and results in cheminformatics. Scalable vector graphics (SVG) are preferred for creating such visualizations, as SVGs can be easily altered in post-production and exported to ...
David Meijer, Marnix H. Medema, Justin J. J. van der Hooft   +2 more
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Molecular representations in bio-cheminformatics

Memetic Computing
AbstractMolecular representations have essential roles in bio-cheminformatics as they facilitate the growth of machine learning applications in numerous sub-domains of biology and chemistry, especially drug discovery. These representations transform the structural and chemical information of molecules into machine-readable formats that can be ...
Thanh-Hoang Nguyen-Vo, Paul Teesdale-Spittle, Joanne E. Harvey, Binh P. Nguyen   +3 more
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