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"Scaffold-Hopping" by Topological Pharmacophore Search: A Contribution to Virtual Screening
1F. Hoffmann-La Roche Ltd, Pharmaceuticals Division, CH-4070 Basel (Switzerland).
Angewandte Chemie (International Ed. in English)
|December 14, 1999
Summary
Chemically Advanced Template Search (CATS) identified novel calcium channel blockers. This virtual screening method effectively found potent Ca(2+) antagonists with T-channel blocking activity.
Area of Science:
- Medicinal Chemistry
- Computational Chemistry
- Pharmacology
Background:
- Virtual screening is crucial for drug discovery.
- Topological pharmacophore models offer a 3D approach to molecular recognition.
- Identifying novel calcium channel antagonists is important for treating various conditions.
Purpose of the Study:
- To develop and apply a novel virtual screening technique.
- To identify potent Ca(2+) antagonists using a new method.
- To validate the effectiveness of the CATS approach.
Main Methods:
- Development of a Chemically Advanced Template Search (CATS) technique.
- Utilizing topological pharmacophore models for virtual screening.
- Employing a correlation vector representation for compound analysis.
Main Results:
- Successful identification of novel potent Ca(2+) antagonists.
- Compounds identified showed similar activity to known T-channel blocking agents.
- The method was tested on a library of several hundred thousand compounds.
Conclusions:
- The CATS technique is an effective virtual screening tool.
- This method can identify novel and potent drug candidates.
- CATS advances the field of computational drug discovery.