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Molecular Docking: Shifting Paradigms in Drug Discovery

Department of Life Sciences, University of Modena and Reggio Emilia, Via Giuseppe Campi 103, 41125 Modena, Italy
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Int. J. Mol. Sci. 2019, 20(18), 4331; https://doi.org/10.3390/ijms20184331
Received: 6 August 2019 / Revised: 2 September 2019 / Accepted: 2 September 2019 / Published: 4 September 2019
(This article belongs to the Special Issue New Avenues in Molecular Docking for Drug Design)
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. View Full-Text
Keywords: molecular docking; drug discovery; drug repurposing; reverse screening; target fishing; polypharmacology; adverse drug reactions molecular docking; drug discovery; drug repurposing; reverse screening; target fishing; polypharmacology; adverse drug reactions
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MDPI and ACS Style

Pinzi, L.; Rastelli, G. Molecular Docking: Shifting Paradigms in Drug Discovery. Int. J. Mol. Sci. 2019, 20, 4331. https://doi.org/10.3390/ijms20184331

AMA Style

Pinzi L, Rastelli G. Molecular Docking: Shifting Paradigms in Drug Discovery. International Journal of Molecular Sciences. 2019; 20(18):4331. https://doi.org/10.3390/ijms20184331

Chicago/Turabian Style

Pinzi, Luca, and Giulio Rastelli. 2019. "Molecular Docking: Shifting Paradigms in Drug Discovery" International Journal of Molecular Sciences 20, no. 18: 4331. https://doi.org/10.3390/ijms20184331

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