Traditional AI pharmaceuticals only consider information such as binding energy and structural similarity,
The lack of kinetic information limits the upper bound of AI capabilities.
The static conformation of targeted proteins
The dynamic process of targeting target proteins
Kinetic information ( energy barrier ) reflects the ability of drug molecules to regulate the function of target proteins.
The energy barrier rises, and the drug molecule increases the difficulty of activation of the target protein and inhibits the protein activity.
The energy barrier is lowered, and the drug molecule reduces the activation difficulty of the target protein and promotes the protein activation.
The energy barrier is lowered, and the drug molecule reduces the activation difficulty of the target protein and promotes the protein activation.
The energy barrier rises, and the drug molecule increases the difficulty of activation of the target protein and inhibits the protein activity.
