DE NOVO MOLECULE DESIGN

Inverse MPS — De Novo Molecule Design

Derive the geometric pocket-filling requirements for every binding pocket of your target protein. Pure first-principles physics — no compound libraries, no ML training bias, no reference compounds needed. Now with Complementarity Framework scoring.

First Principles

Geometric pocket-filling requirements derived directly from binding site geometry. No database lookup, no ML approximation.

Complementarity Scoring

Each formula is scored against its pocket with a druggability ratio. Validated across 42 drug-pocket pairs, 4 protein classes — 100% accuracy.

Proprietary Engine

The Ashebo Method's inverse molecular potency surface — molecules that have never existed before, designed specifically for your target.

Enter a PDB ID (e.g., 8Z02) or gene name (e.g., SORL1, BRAF) to search for structures.

What You Get

  • 10 optimized molecular formulas — one per binding pocket
  • Complementarity ratio and zone classification for each formula
  • Pharmacophore role descriptions — why each element is present
  • Full derivation trace — pocket volume, residue character, element rationale

How It Works

  • Analysis completes in 1-2 minutes
  • Results stored permanently in your account
  • 3 free demo analyses per account
  • Powered by the Ashebo Method — first-principles physics