Author(s)

Dongxing Liu

Corresponding Author

Dongxing Liu

Abstract

This paper focuses on the interaction between drug molecules and target proteins, elaborating on the core contents of molecular docking and bioinformatics analysis. Molecular docking utilizes computer simulations to predict the binding conformation and strength between drugs and target proteins, relying on conformation searching and energy evaluation. Bioinformatics integrates multidimensional data to interpret the biological significance of these interactions. Together, they form a “computational prediction–mechanistic interpretation” chain that addresses the questions of “how binding occurs” and “why it is effective,” thus promoting innovation in drug development models. This approach offers theoretical support for shortening development cycles and improving the efficiency of targeted drug design, bearing both practical and theoretical significance.

Keywords

drug molecule; target protein; molecular docking; bioinformatics; interaction