Screen is a comprehensive HTS suite in JChem, which works with files and structure databases
and features various models for the similarity analysis of molecules and pharmacophore hypotheses.
The pharmacophore mapping tool offers customizable pharmacophore models as well as an
optimizer to find the "best" screening metrics and parameter sets.
Pharmacophore Analysis;
- customizable pharmacophore definition framework (fragment- and calculation-based solutions)
- integration of plugins
- supporting Chemical Terms
Configurable Molecule Descriptor Generation;
- chemical topology fingerprints
- pharmacophore topology fingerprints
- hypothesis calculation
- fuzzy smoothing
Virtual Screening;
- dissimilarity metrics (Euclidean, Tanimoto)
- variable metric modifiers (normalization, scaling, weighting, directing)
- enrichment enhancement by selectivity optimizer
- screening performance statistics
Related links