Inverse Virtual Screening Service
Target Identification & Drug Repositioning
Identify potential protein targets for a given small molecule with our advanced "Target Fishing" approach. Our inverse screening (Reverse Docking) platform screens your compound against a vast database of the druggable proteome.
This service is critical for drug repositioning, elucidating the mechanism of action for phenotypic hits, and predicting potential toxicity by identifying off-target interactions early in the discovery process.
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Ligand-based Virtual Screening (LBVS)
Screening Without Structure
Ideally suited for targets where the crystal structure is unavailable or highly flexible. We leverage the chemical features of known active ligands to identify novel hits.
By utilizing shape similarity search, molecular fingerprinting, and advanced QSAR modeling, we can efficiently enrich compound libraries with scaffolds that possess high structural or electrostatic similarity to your reference compounds.
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Structure-based Virtual Screening (SBVS)
High-Precision Molecular Docking
When the 3D structure of the target is available, our SBVS service provides the most direct method for hit identification. We utilize high-performance docking algorithms to predict the preferred binding orientation and affinity of millions of small molecules.
Our workflow includes ensemble docking to account for protein flexibility and consensus scoring to minimize false positives, delivering a high-quality list of candidates for experimental testing.
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Fragment-based Virtual Screening
Exploring Chemical Space Efficiently
Screening low molecular weight compounds (fragments) allows for a more efficient exploration of chemical space compared to HTS. This method is particularly effective for "undruggable" or challenging targets.
We identify weak but specific binders with high ligand efficiency, which can then be grown or linked into potent lead compounds using structural guidance, offering a robust starting point for lead generation.
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Pharmacophore-based Virtual Screening
Scaffold Hopping & abstract Design
We construct precise 3D pharmacophore models defined by the spatial arrangement of essential features (hydrogen bond donors/acceptors, hydrophobic regions) required for binding.
This abstract method is powerful for "scaffold hopping," allowing us to identify structurally diverse chemotypes that share the same biological activity profile but possess improved physicochemical properties or novel intellectual property positions.
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