AI Solutions for Drug Discovery

Nowadays, AI has brought changes to a lot of industries including social surveillance, self-driving cars, robotic, etc. The next area AI is going to change is  pharmaceutical industry.We have developed a  AI-based PaaS platform to apply the power of AI to discover new drugs.

AI-based Molecular Generation

adrenomedullin, peptide, molecule

Generate billions/millions of molecular structures at short time according to your request. We provide random generation drug-like molecular or generation based on special structure. For advanced clients, we provide molecular generation based target protein structures.

Ligand-based Molecular Generation

  • Random generation of drug-like molecular
  • Drug-like molecular generation based on special structure

Target-based Molecular Generation

  • Binding pocket search
  •  Generate molecular based on target structure

Fragment-based Molecular Generation

The molecules are screened by multi-method, such as AI-based docking, free energy, ADMET predictions, and so on. The molecules in patents will be filtered as well.

  • AI-based docking
  • Binding Free energy predictions
  • ADMET predictions
  • Patents filter

AI-based Drug Screening

about, medicines, health food

AI-based Molecular Design

Small molecule can designed according the protein target,reference molecuale, even with the sequence of the ptotein.  

With our technology, many properties (molecular energy, toxicity, activity) can be predicted. The PaaS system to predict molecular properties based on AI techniques is capable of prediction on (not limted):

Quantum Mechanics

  • geometries minimal in energy
  • corresponding harmonic frequency
  • dipole moments
  • polarizability
  • total energy
  • enthalpy
  • free energies of atomization

Physical Chemistry

  • water solubility
  • hydration free energy
  • membrane permeability


  • Physiology
  • barrier permeability
  • toxicity

Physical Properties Prediction

uncertainty relation, board, physics