Nanotechnology

Bridging (networking)

Organic chemistry

Computer network

Bioinformatics

Biology

Operating system

Nursing

Computational chemistry

Molecular recognition

Chemistry

Materials science

Data science

Molecule

Computer science

Molecular dynamics

Computational biology

Drug discovery

Process (computing)

Docking (animal)

Medicine

Frontiers in Pharmacology

Computational techniques have been applied in the drug discovery pipeline since the 1980s. Given the low computational resources of the time, the first molecular modeling strategies relied on a rigid view of the ligand-target binding process. During the years, the evolution of hardware technologies has gradually allowed simulating the dynamic nature of the binding event. In this work, we present an overview of the evolution of structure-based drug discovery techniques in the study of ligand-target recognition phenomenon, going from the static molecular docking towards enhanced molecular dynamics strategies.

Bridging Molecular Docking to Molecular Dynamics in Exploring Ligand-Protein Recognition Process: An Overview