Molecular Docking: Shifting Paradigms in Drug Discovery
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Summary
This review describes how molecular docking was firstly applied to assist in drug discovery tasks, and illustrates newer and emergent uses and applications of docking, including prediction of adverse effects, polypharmacology, drug repurposing, and target fishing and profiling.
- Type
- review
- Published
- 2019-09-01
- Cited by
- 1,976
- References
- 207
- Access
- Open access
- OpenAlex
- https://openalex.org/W2971801381
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:201846217
Keywords
Drug discovery, Docking (animal), Drug repositioning, In silico, Computational biology
References
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- Automated docking of substrates to proteins by simulated annealing
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- Recent advances in computer-aided drug design as applied to anti-influenza drug discovery.
- "Soft docking": matching of molecular surface cubes.
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- Virtual Screening Of N’-Methylene-1H-Indole- 2-Carbohydrazide Schiff ‘s Base Derivatives as Cyclooxygenase Inhibitors
- Novel 2,4-Disubstituted-1,3-Thiazole Derivatives: Synthesis, Anti-Candida Activity Evaluation and Interaction with Bovine Serum Albumine
- Combining Molecular Dynamics and Docking Simulations to Develop Targeted Protocols for Performing Optimized Virtual Screening Campaigns on the hTRPM8 Channel
- How Computational Chemistry and Drug Delivery Techniques Can Support the Development of New Anticancer Drugs
- Machine‐learning scoring functions for structure‐based virtual screening
- Design of Dual Inhibitors of Histone Deacetylase 6 and Heat Shock Protein 90
- SkeleDock: A Web Application for Scaffold Docking in PlayMolecule
- Computational Simulations to Guide Enzyme-Mediated Prodrug Activation
- Stochastic-based Neural Network hardware acceleration for an efficient ligand-based virtual screening
- SQM/COSMO Scoring Function: Reliable Quantum-Mechanical Tool for Sampling and Ranking in Structure-Based Drug Design.
- Molecular Structure, Binding Affinity, and Biological Activity in the Epigenome
- How ‘Protein-Docking’ Translates into the New Emerging Field of Docking Small Molecules to Nucleic Acids?
- Molecular Docking and QSAR Studies of Coumarin Derivatives as NMT Inhibitors: Simple Structural Features as Potential Modulators of Antifungal Activity
- Drug targets for COVID-19 therapeutics: Ongoing global efforts
- Study on Interaction of Coomassie Brilliant Blue G-250 with Bovine Serum Albumin by Multispectroscopic
- Repurposing of approved drugs with potential to interact with SARS-CoV-2 receptor
- Laser irradiated phenothiazines: New potential treatment for COVID-19 explored by molecular docking
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