Molecular dynamics-driven drug discovery: leaping forward with confidence

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Molecular dynamics (MD) is an important tool that can offer significant benefits to structure-based drug design. This review addresses the theoretical background and various applications of MD that can transform the current drug discovery efforts

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.

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