Structure-based drug design
Identify pockets, generate and elaborate ligands, predict binding modes, refine affinity hypotheses, and evaluate properties in one connected platform.
Trusted by researchers at leading biotech, pharmaceutical, academic, and materials organizations
Target structure to lead hypothesis
Use the target structure to generate testable chemistry, preserve uncertainty across pose and affinity methods, and carry property evidence into every design cycle.
Repair the receptor, identify or define the binding site, and preserve the molecular states used for every downstream calculation.
Create de novo ligands or elaborate fragments inside the pocket, then compare binding modes with complementary docking methods.
Analyze interactions, compare relative binding energetics, and balance structural hypotheses against ADMET and medicinal-chemistry constraints.
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Treat generated molecules and docked poses as hypotheses, then refine them with interaction, free-energy, property, and medicinal-chemistry evidence.
Identify and characterize candidate binding sites.
Generate ligands or elaborate fragments within a pocket.
Dock compounds with learned pose and affinity scoring.
Generate ligand poses without a predefined site.
Compare protein-ligand contacts across candidate poses.
Refine ligand-series affinity hypotheses.
From the Neurosnap blog
Docking tutorial
Walk through protein-ligand pose generation and the evidence needed to interpret a structural hypothesis.
Read articleAffinity guide
Review the energetic and conformational concepts behind molecular recognition and ligand-series ranking.
Read articleSecurity & privacy
Submitted data and generated results remain confidential, with ownership retained by your team.
Only you and authorized colleagues can access submitted data and results.
Your results and intellectual property remain yours. No royalties or equity.
Platform controls help protect sensitive computational research.
Onboarding and integration support help organizations scale confidently.
Close the design loop
Connect target preparation, ligand generation, docking, free energy, and properties in a repeatable medicinal-chemistry cycle.
