Results 181 to 190 of about 14,133 (217)
PDB-CAT: A user-friendly tool to classify and analyze PDB protein-ligand complexes. [PDF]
Protein SciLlop-Peiró A +4 more
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Analyzing the Chemical Space of Opioid Receptor Agonists and Antagonists: Insights from Computational Models. [PDF]
ACS OmegaYu T +3 more
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Correction: A transformer based generative chemical language AI model for structural elucidation of organic compounds. [PDF]
J CheminformTan X.
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A chemically-aware validation framework for benchmarking large language models in materials synthesis planning. [PDF]
J CheminformZhang A.
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Introduction to Cheminformatics
Current Protocols in Bioinformatics, 2007AbstractCheminformatics is a field of information technology that focuses on the collection, storage, analysis, and manipulation of chemical data. The chemical data of interest typically includes information on small molecule formulas, structures, properties, spectra, and activities (biological or industrial).
David Wishart
exaly +6 more sources
DNA and Cell Biology, 2004
A cheminformatics method is described for classification, and biophysical examination, of individual molecules. A novel molecular detector is used--one based on current blockade measurements through a nanometer-scale ion channel (alpha-hemolysin). Classification results are described for blockades caused by DNA molecules in the alpha-hemolysin nanopore
Stephen, Winters-Hilt, Mark, Akeson
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A cheminformatics method is described for classification, and biophysical examination, of individual molecules. A novel molecular detector is used--one based on current blockade measurements through a nanometer-scale ion channel (alpha-hemolysin). Classification results are described for blockades caused by DNA molecules in the alpha-hemolysin nanopore
Stephen, Winters-Hilt, Mark, Akeson
openaire +2 more sources
Cheminformatics and molecular modeling
Cheminformatics, 2004AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Paul Verwer, Frank J. J. Leusen
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Applying CNN to Cheminformatics
2007 IEEE International Symposium on Circuits and Systems (ISCAS), 2007We describe a method for the construction of specific types of neural networks composed of structures directly linked to the structure of the molecule under consideration. Each molecule can be represented by a unique neural connectivity problem (graph) which can be programmed onto a cellular neural network.
Christian Merkwirth, Maciej Ogorzalek
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Graph Neural Networks in Cheminformatics
2021Graph neural networks represent nowadays the most effective machine learning technology in the biochemistry domain. Learning on the huge amount of chemical data can take an important part in finding new molecules or new drugs, which is a crucial research work in cheminformatics.
H. N. Tran Tran +4 more
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