International Journal of Molecular Sciences· 2019Q1· Review
Molecular Docking: Shifting Paradigms in Drug Discovery
- 2,276citations
- Q1SCImago
- 2019year
Short summary
Molecular docking, a computational method predicting ligand-target interactions, has evolved beyond its initial use in identifying novel therapeutic compounds to now include predicting adverse effects, polypharmacology, drug repurposing, and target fishing.
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Key points
- Molecular docking predicts ligand-target interactions at a molecular level.
- Its applications have expanded from novel compound identification to adverse effect prediction, polypharmacology, drug repurposing, and target fishing.
- The technique's utility is projected to grow with integration into artificial intelligence and other emergent technologies.
AI-generated from the title and abstract; the full text is not read.
Abstract
Molecular docking is an established in silico structure-based method widely used in drug discovery. Docking enables the identification of novel compounds of therapeutic interest, predicting ligand-target interactions at a molecular level, or delineating structure-activity relationships (SAR), without knowing a priori the chemical structure of other target modulators. Although it was originally developed to help understanding the mechanisms of molecular recognition between small and large molecules, uses and applications of docking in drug discovery have heavily changed over the last years. In this review, we describe how molecular docking was firstly applied to assist in drug discovery tasks. Then, we illustrate newer and emergent uses and applications of docking, including prediction of adverse effects, polypharmacology, drug repurposing, and target fishing and profiling, discussing also future applications and further potential of this technique when combined with emergent techniques, such as artificial intelligence.
The authors' abstract, as published at the source. International Journal of Molecular Sciences, 2019 · DOI ↗
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Field: Computational Theory and Mathematics
Computational Theory and MathematicsComputer Science