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Computer aided drug design is an important tool to help medicinal chemists generate new compounds that fit the binding site. At 1060 AI Discovery, we provide the following services:

Computational Chemistry:

Docking
Covalent docking
Structure/fragment-based drug design
Molecular dynamics
SAR analysis
Pharmacophore analysis
Homology modeling
Virtual screening
Molecular fingerprints
Protein-protein interactions
Molecular glue development

AI tools:

Allosteric/exo site discovery
Binding site affinity mapping
Generative target-based compound hit searching

AI generated affinity maps are a strong tool for drug discovery. By scaning over the whole protein, allosteric and substrate sites can be identified along with the binding site. The maps help hit to lead modifications to improve docking energy.

With 10^60 posible druglike compounds, the more discovery tools the better.
See case studies for powerful AI generated hit finding.

AI generated affinity map of HIV protease

Crystal structure of fragment in exo site
with affinity map overlap

Heat map of affinity Red = high, Blue = low