ReviewFoundationMolecular dynamics-driven drug discovery: leaping forward with confidence

- Currently, developing a market-approved drug costs a staggering $2.6 billion.
- In silico methods have become an important strategy for narrowing down on promising lead compounds.
- Molecular dynamics is useful for addressing the flexibility issues in computational drug design.
- Important applications of molecular dynamics in drug design are presented with various examples.
- Some guidelines on how to integrate different in silico methods are also provided.

Given the significant time and financial costs of developing a commercial drug, it remains important to constantly reform the drug discovery pipeline with novel technologies that can narrow the candidates down to the most promising lead compounds for clinical testing. The past decade has witnessed tremendous growth in computational capabilities that enable in silico approaches to expedite drug discovery processes. Molecular dynamics (MD) has become a particularly important tool in drug design and discovery. From classical MD methods to more sophisticated hybrid classical/quantum mechanical (QM) approaches, MD simulations are now able to offer extraordinary insights into ligand-receptor interactions. In this review, we discuss how the applications of MD approaches are significantly transforming current drug discovery and development efforts.