CSD-Discovery
E474957
computational chemistry software suite
molecular modelling software
structure-based drug design software
CSD-Discovery is a computational chemistry software suite from the Cambridge Crystallographic Data Centre designed for structure-based drug design and molecular modeling using crystallographic data.
Statements (53)
| Predicate | Object |
|---|---|
| instanceOf |
computational chemistry software suite
ⓘ
molecular modelling software ⓘ structure-based drug design software ⓘ |
| abbreviation | CSD ⓘ |
| basedOn | experimental crystallographic data ⓘ |
| developer | Cambridge Crystallographic Data Centre NERFINISHED ⓘ |
| domain |
computational chemistry
ⓘ
drug discovery ⓘ medicinal chemistry ⓘ structural biology ⓘ |
| supportsTask |
SAR analysis
ⓘ
binding affinity estimation ⓘ binding mode analysis ⓘ binding pocket characterisation ⓘ binding site analysis ⓘ cavity detection ⓘ compound prioritisation ⓘ conformer generation ⓘ crystal structure analysis ⓘ crystallographic data mining ⓘ ensemble docking ⓘ fragment elaboration ⓘ fragment growing ⓘ fragment linking ⓘ fragment-based drug design ⓘ hit identification ⓘ hit-to-lead optimisation ⓘ interaction fingerprinting ⓘ interaction hotspot mapping ⓘ knowledge-based scoring ⓘ lead optimisation ⓘ library design ⓘ ligand efficiency analysis ⓘ ligand preparation ⓘ ligand similarity searching ⓘ ligand-based design ⓘ molecular docking ⓘ pharmacophore modelling ⓘ pharmacophore-based screening ⓘ pose clustering ⓘ pose filtering ⓘ pose prediction ⓘ pose rescoring ⓘ protein preparation ⓘ protein–ligand interaction analysis ⓘ protein–ligand interaction visualisation ⓘ protein–ligand scoring ⓘ selectivity analysis ⓘ structure-based drug design ⓘ virtual screening ⓘ water displacement analysis ⓘ water network analysis ⓘ |
| usesDataFrom | Cambridge Structural Database NERFINISHED ⓘ |
Referenced by (1)
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