Virtual molecule screening system and method, electronic equipment and computer readable storage medium

The invention relates to a virtual molecule screening system and method, electronic equipment and a computer readable storage medium. The system comprises an active learning scheduler, a molecule evaluation substitution model, a molecule selection module, a molecule evaluation module and a molecule recommendation module, molecule evaluation, molecule selection and the molecule evaluation substitution model are separated through a modularized overall framework design thought, process tandem connection and interface unification of all the modules are achieved through the active learning scheduler, and the molecular recommendation module is used for recommending the molecular evaluation, the molecule selection and the molecule evaluation substitution model. Therefore, molecular evaluation, molecular selection and selection of a molecular evaluation substitution model can be decoupled from the whole molecular screening process, expansion and integration of functions of each module can be conveniently realized, an