Screen
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Overview
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
- chemical topology fingerprints
- pharmacophore topology fingerprints
- hypothesis calculation
- fuzzy smoothing
- dissimilarity metrics (Euclidean, Tanimoto)
- variable metric modifiers (normalization, scaling, weighting, directing)
- enrichment enhancement by selectivity optimizer
- screening performance statistics
FAQ
What is Screen?
The Screen package provides high throughput virtual screening of molecular structure libraries.
What is Screen good for?
Virtual screening can be used as part of the drug discovery process. With Screen large compound collections can be searched for either structural, chemical or biological analogues to a known structure.
Who uses Screen?
Main users of an integrated solution are medicinal chemists. The Screen package provides tools but not standalone applications.
Do I have to do programming for using Screen?
At least you need to be familiar with the command shell as the tool does not come with a graphical user interface.
