1School of Pharmacy, Lincoln University College, Petaling Jaya, 47301 Selangor D.E., Malaysia
*Corresponding Author: Srinivasakumar Kumarapillai. Email: srinivasakumar@lincoln.edu.my
Drug development still faces high failure rates. Rising costs make efficient screening especially pressing. Molecular docking now sits at this crossroads. It supports structurebased discovery across many targets. Yet common workflows still contain important weaknesses. This study examines docking as a guiding framework. The goal is to connect computation with experiments. Key gaps in current practice are systematically mapped. Methods include a critical synthesis of docking principles. Conformational search strategies and scoring schemes are examined. Approaches addressing protein flexibility are compared across workflows. Postdocking molecular dynamics refinement is also evaluated. The analysis highlights essential steps in system preparation. These include ligand conformer generation and energy minimisation. Protein preprocessing and pocket definition are likewise detailed. Routes for obtaining reliable structures are summarised. Overall, several practical recommendations emerge from this work. Docking gains value when treated as conditional evidence. Integration with simulation and targeted assays strengthens conclusions. These insights support more disciplined docking pipelines. They may reduce wasted effort in discovery. They also position docking as a stronger decision tool.
Keywords: Molecular docking, Drug discovery, Virtual screening, Lead optimization, Computational modeling
How to cite this article: Waykar R, Kumarapillai S, Das SK, Bhaumik A. Integrating Molecular Docking and Dynamics Simulations for Enhanced Drug Discovery and Development. Int J Drug Deliv Technol. 2026;16(7s): 630. DOI: 10.25258/ijddt.16.7s.67
Source of support: Nil.
Conflict of interest: Nil