Molecular Docking: Shifting Paradigms in Drug Discovery

Area of Science:

• Computational Chemistry
• Pharmacology
• Drug Discovery

Background:

• Molecular docking is a key in silico technique in drug discovery.
• It predicts ligand-target interactions and structure-activity relationships (SAR).
• Original applications focused on molecular recognition mechanisms.

Purpose of the Study:

• To review the historical applications of molecular docking in drug discovery.
• To illustrate emergent uses of docking, including adverse effect prediction and drug repurposing.
• To discuss future potential, especially when combined with artificial intelligence.

Main Methods:

• Review of established and novel applications of molecular docking.
• Discussion of docking's role in predicting therapeutic compounds and SAR.
• Exploration of advanced applications like polypharmacology and target fishing.

Main Results:

• Docking has evolved from basic interaction prediction to complex applications.
• Emergent uses include predicting adverse effects, polypharmacology, and drug repurposing.
• The technique shows promise when integrated with artificial intelligence.

Conclusions:

• Molecular docking remains a vital tool in drug discovery with expanding applications.
• Its utility extends to predicting drug safety, efficacy, and identifying new therapeutic uses.
• Future integration with AI will further enhance its capabilities.