Artificial Intelligence (AI) Service in Drug Discovery

AI is a powerful tool to predict many properties of chemicals, such as molecule energies, local chemical potentials in molecules, reliable isomer energies, Infrared Spectra and so on. We have a professional team to apply AI techology in your reseach.

An online demo for total energy prediction is shown:

The AI prediction service we can provide is listed as following(not limited):

Quantum Mechanics

-geometries minimal in energy,

-corresponding harmonic frequencies,

-dipole moments,


-total energy,


-free energies of atomization.

Physical Chemistry

– water solubility

– hydration free energy

– membrane permeability


– ligand-based biological activity

– ability to inhibit HIV replication

– 128 biological activities

– Physiology

– barrier permeability

– drug side effect

– toxicity over 600 targets