This application discloses a
drug design method, apparatus, device, and medium based on an
RNA basic model and thermodynamically guided discrete
diffusion, relating to the field of
drug design technology. The method includes: acquiring the original
RNA drug sequence and inputting it into an
RNA basic model to extract RNA feature information; performing inverse denoising on the
noise sequence at the
current time step using a pre-trained discrete
diffusion model and based on the RNA feature information to generate candidate chemically modified sequences; calculating the drug-likeness index of the candidate chemically modified sequences; determining the energy classifier gradient information at the
current time step based on the drug-likeness index; using the energy classifier gradient information to correct the candidate chemically modified sequences to obtain the target chemically modified sequence at the
current time step; using this target chemically modified sequence as the
noise sequence for the next
time step for iterative inverse denoising; and outputting the
drug design result. This ensures that the corrected chemically modified sequence simultaneously satisfies stability, activity, and safety.