This platform integrates molecular modeling, computational chemistry, and AI-based algorithms to enable efficient virtual screening and hit validation. Using molecular docking, pharmacophore modeling, molecular dynamics simulations, and AI-assisted scoring, it rapidly identifies promising candidates from vast compound libraries. Combined with experimental validation (e.g., biochemical assays and cellular activity tests), the platform forms an integrated “in silico–in vitro” workflow. It greatly improves screening efficiency, reduces experimental costs, and supports new target discovery and lead optimization.