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Harrison et al., 2017 - Google Patents

Extending 'predict first'to the design-make-test cycle in small-molecule drug discovery

Harrison et al., 2017

Document ID
15198688892352774434
Author
Harrison S
Lahue B
Peng Z
Donofrio A
Chang C
Glick M
Publication year
Publication venue
Future Medicinal Chemistry

External Links

Snippet

“For modern jet engines, more than 5000 data elements are being constantly monitored during flights. We believe that the same approach should be applied to the Compound Design and Synthesis cycle. This cheminformatics and IT investment is significant yet the …
Continue reading at www.tandfonline.com (other versions)

Classifications

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    • G06F19/28—Bioinformatics, i.e. methods or systems for genetic or protein-related data processing in computational molecular biology for programming tools or database systems, e.g. ontologies, heterogeneous data integration, data warehousing or computing architectures
    • G—PHYSICS
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    • G06F19/16—Bioinformatics, i.e. methods or systems for genetic or protein-related data processing in computational molecular biology for molecular structure, e.g. structure alignment, structural or functional relations, protein folding, domain topologies, drug targeting using structure data, involving two-dimensional or three-dimensional structures
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    • G06F17/30286—Information retrieval; Database structures therefor; File system structures therefor in structured data stores
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    • G06F19/706—Chemoinformatics, i.e. data processing methods or systems for the retrieval, analysis, visualisation, or storage of physicochemical or structural data of chemical compounds for drug design with the emphasis on a therapeutic agent, e.g. ligand-biological target interactions, pharmacophore generation
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