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Application Filter: Virtual Screening

Computational drug discovery tools: An insight to the discovery process
Virtual Screening
Find new chemical series faster and reduce the cost of wet screening
Ligand-based Virtual Screening
3D screening of commercially available compounds
Combinatorial Virtual Screening
Fast 3D screening of ultra-large combinatorial chemical spaces
Scaffold Hopping
Find novel cores and scaffolds for your molecule discovery projects
Water Replacement
Pick up additional ligand-protein interactions by displacing crystallographic waters
Structural basis for CCR6 modulation by allosteric antagonists
Nature Communications | 2024 Wasilko, D.J., Gerstenberger, B.S., Farley, K.A. et al. Structural basis for CCR6 modulation by allosteric antagonists....
Stabilization of the open conformation of Insulin-Regulated Aminopeptidase by a novel substrate-selective small molecule inhibitor
Protein Science | 2024 Mpakali A., Georgaki G., Buson A., Findlay A.D., et al. Stabilization of the open conformation οf insulin-regulated aminopeptidase...
Emerging structure-based computational methods to screen the exploding accessible chemical space
Current Opinion in Structural Biology | 2024 Corentin Bedart, Conrad Veranso Simoben, Matthieu Schapira; Emerging structure-based computational...
Aniline replacement in drug-like compounds
  Anilines, which are aromatic compounds containing an amino group, have found their way into numerous drug candidates due to their structural...
Driving Optimization of Antibiotic Drug Design
Since its heyday in the 1950s, the discovery of new classes of antibiotics has decreased, dropping to zero in the 1990s and not recovering since...
Combined In Silico and In Vitro Evidence Supporting an Aurora A Kinase Inhibitory Role of the Anti-Viral Drug Rilpivirine and an Anti-Proliferative Influence on Cancer Cells
Pharmaceuticals (Basel) | 2022 Islam S, Teo T, Kumarasiri M, Slater M, Martin JH, Wang S, Head R., Combined In Silico and In Vitro Evidence Supporting...