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: http://molwise.scicalq.com/
The AI prediction service we can provide is listed as following(not limited):
-geometries minimal in energy,
-corresponding harmonic frequencies,
-free energies of atomization.
– water solubility
– hydration free energy
– membrane permeability
– ligand-based biological activity
– ability to inhibit HIV replication
– 128 biological activities
– barrier permeability
– drug side effect
– toxicity over 600 targets