Structural Optimization Design and Activity Testing of Compounds Based on Molecular Docking

Abstract

This research endeavors to establish and validate a closed-loop research paradigm that integrates rational design grounded in molecular docking with multi-dimensional activity testing. The aim is to surmount the limitations in the traditional optimization process of lead
compounds, such as the reliance on empirical trial-and-error methods and the disjunction between computational and experimental approaches. By doing so, it is expected to efficiently identify candidate molecules with high bioactivity.
??Through the application of molecular docking techniques, the multi-dimensional structural information of ligand-target complexes is
comprehensively analyzed. Based on this analysis, systematic structural optimization designs are implemented. These designs encompass targeted functional group modifications, scaffold hopping, and molecular hybridization.
??The synthesized compounds are subjected to multi-level activity tests, which cover in vitro enzyme assays, cell-based functional evaluations, and selectivity assessments. The experimental results are then fed back into the computational model to guide the subsequent iterative
optimization process. This study provides a robust methodological foundation for the future integration of more accurate computational models and artificial intelligence technologies, thus paving the way for intelligent drug design.