Drug Evaluation, Preclinical
Molecular Docking Simulation

On the Difficulty to Rescore Hits from Ultralarge Docking Screens.

Docking-based virtual screening tools customized to mine ultralarge chemical spaces are consistently reported to yield both higher hit rates and more potent ligands than that …

Sindt, F.
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Benchmarking/*Methods

Benchmarking Data Sets from PubChem BioAssay Data: Current Scenario and Room for Improvement.

Developing realistic data sets for evaluating virtual screening methods is a task that has been tackled by the cheminformatics community for many years.

Tran-Nguyen, V.
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Binding Sites

All in One: Cavity Detection, Druggability Estimate, Cavity-Based Pharmacophore Perception, and Virtual Screening

Discovering the very first ligands of pharmacologically important targets in a fast and cost-efficient manner is an important issue in drug discovery.

Tran-Nguyen, V.
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Administration, Oral

Discovery of a Locally and Orally Active CXCL12 Neutraligand (LIT-927) with Anti-inflammatory Effect in a Murine Model of Allergic Airway Hypereosinophilia

We previously reported Chalcone-4 (1) that binds the chemokine CXCL12, not its cognate receptors CXCR4 or CXCR7, and neutralizes its biological activity.

Regenass, P.
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