Small Molecule Discovery and Design
Small Molecule Discovery and Design
Small Molecule Discovery and Design
Simulate and analyze your compounds to discover and optimize leads
Simulate and analyze your compounds to discover and optimize leads
Assess Binding
Compute protein-ligand binding affinities
Dock compounds to known binding sites, or identify binding sites computationally
All-Atom structure prediction for protein-small molecule co-folding
Assess Binding
Compute protein-ligand binding affinities
Dock compounds to known binding sites, or identify binding sites computationally
All-Atom structure prediction for protein-small molecule co-folding
Assess Binding
Compute protein-ligand binding affinities
Dock compounds to known binding sites, or identify binding sites computationally
All-Atom structure prediction for protein-small molecule co-folding
Molecular dynamics
Physics-based simulation to predict properties for your system
Simple interface to molecular protein-ligand dynamics
Absolute and relative free energy calculations for hundreds of compounds
Compute binding affinity between ligands and protein targets using Relative and Absolute Binding Free Energies
Molecular dynamics
Build effortless. Customize superfast.
Simple interface to molecular protein-ligand dynamics
Absolute and relative free energy calculations for hundreds of compounds
Compute binding affinity between ligands and protein targets using Relative and Absolute Binding Free Energies
Molecular dynamics
Scalable physics-based simulation to predict properties for your protein-ligand system
Simple interface to molecular protein-ligand dynamics
Absolute and relative free energy calculations for hundreds of compounds
Compute binding affinity between ligands and protein targets using Relative and Absolute Binding Free Energies
Generate
De novo compounds from your existing data
Design synthesizable compound starting from a library
Given a binding pocket structure, generate new small molecule binders
Decorate scaffolds for in silico library creation
Generate
Smooth look. Shiny creations.
Design synthesizable compound starting from a library
Given a binding pocket structure, generate new small molecule binders
Decorate scaffolds for in silico library creation
Generate
De novo compounds based on your existing data
Design synthesizable compound starting from a library
Given a binding pocket structure, generate new small molecule binders
Decorate scaffolds for in silico library creation
SAR Analysis
Structure-activity relationship analysis with Free Wilson
Find promising combinations of substituents that haven’t been synthesized
Score substituent combinations
SAR Analysis
Structure-activity relationship analysis with Free Wilson
Find promising combinations of substituents that haven’t been synthesized
Score substituent combinations
SAR Analysis
Structure-activity relationship analysis with Free Wilson
Find promising combinations of substituents that haven’t been synthesized
Score substituent combinations