Results 101 to 110 of about 12,257 (212)

Cheminformatics and the Mean [PDF]

Molecular Informatics, 2018
Gisbert Schneider, Knut Baumann
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Rust for Cheminformatics

, 2020
Few decisions are more important in a software project than programming language. The choice often boils down to four factors: maturity; libraries; platforms; and tooling. For well-established languages, the choice is sometimes easy: JavaScript for client-side web development; Python for machine learning and numerical analysis; C/C++ for embedded ...
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Introducing Cheminformatics Academic Library Version [PDF]

, 2013
This guide gives an intensive introduction to the emerging field of cheminformatics, including the history of the field, representing 2D and 3D chemical structures on computer, storing and using databases of chemical and related biological information ...
Wild, David
core  

Development of hybrid models by the integration of the read-across hypothesis with the QSAR framework for the assessment of developmental and reproductive toxicity (DART) tested according to OECD TG 414

Toxicology Reports
The governing laws mandate animal testing guidelines (TG) to assess the developmental and reproductive toxicity (DART) potential of new and current chemical compounds for the categorization, hazard identification, and labeling.
Sapna Kumari Pandey, Kunal Roy
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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Exploring the relationships between physiochemical properties of nanoparticles and cell damage to combat cancer growth using simple periodic table-based descriptors

Beilstein Journal of Nanotechnology
A comprehensive knowledge of the physical and chemical properties of nanomaterials (NMs) is necessary to design them effectively for regulated use. Although NMs are utilized in therapeutics, their cytotoxicity has attracted great attention.
Joyita Roy, Kunal Roy
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Algorithmic Cheminformatics (Dagstuhl Seminar 14452) [PDF]

, 2015
Dagstuhl Seminar 14452 "Algorithmic Cheminformatics" brought together leading researchers from both chemistry and computer science. The meeting successfully aimed at bridging in the apparent gap between the two disciplines.
Flamm, Christoph, Banzhaf, Wolfgang, Merkle, Daniel, Stadler, Peter F.   +3 more
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Deriving general structure–activity/selectivity relationship patterns for different subfamilies of cyclin-dependent kinase inhibitors using machine learning methods

Scientific Reports
Cyclin-dependent kinases (CDKs) play essential roles in regulating the cell cycle and are among the most critical targets for cancer therapy and drug discovery.
Sara Kaveh, Ahmad Mani-Varnosfaderani, Marzieh Sadat Neiband   +2 more
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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
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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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