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Sheridan et al., 2010 - Google Patents

Drug-like density: a method of quantifying the “bindability” of a protein target based on a very large set of pockets and drug-like ligands from the Protein Data Bank

Sheridan et al., 2010

Document ID
7774533204544185956
Author
Sheridan R
Maiorov V
Holloway M
Cornell W
Gao Y
Publication year
Publication venue
Journal of chemical information and modeling

External Links

Snippet

One approach to estimating the “chemical tractability” of a candidate protein target where we know the atomic resolution structure is to examine the physical properties of potential binding sites. A number of other workers have addressed this issue. We characterize∼ 290 …
Continue reading at pubs.acs.org (other versions)

Classifications

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    • G06F19/10—Bioinformatics, i.e. methods or systems for genetic or protein-related data processing in computational molecular biology
    • 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
    • G—PHYSICS
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    • G06F19/18—Bioinformatics, i.e. methods or systems for genetic or protein-related data processing in computational molecular biology for functional genomics or proteomics, e.g. genotype-phenotype associations, linkage disequilibrium, population genetics, binding site identification, mutagenesis, genotyping or genome annotation, protein-protein interactions or protein-nucleic acid interactions
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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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