An Adaptive Molecular Docking Optimization Model with Multiple Scoring Functions

摘要

With the development of molecular biology and structural biology, people have a deeper understanding of the interaction between physiologically active molecules and biological macromolecules. The development of molecular biology and structural biology has led to the clarification of the function of some target biological macromolecules and the determination of three-dimensional structures, which further promotes the development and application of drug design methods. Therefore, this paper proposes an adaptive drug molecular docking algorithm based on multiple scoring functions. There are three scoring functions of the algorithm, namely base experience and knowledge based, and force field-based functions. An adaptive molecular docking optimization model is established by the combination of three functions and the relationship between hydrophobic entropy. The simulation results show that the evaluation results of this method are more accurate and comprehensive.