ArticleACS medicinal chemistry letters2012
Missing fragments: detecting cooperative binding in fragment-based drug design.
Article in ACS medicinal chemistry letters, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
What it found
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Who cites it
9 citing papers in PubMed.
- Automation of Drug Discovery through Cutting-edgeCurrent computer-aided drug design · 2024Review
- Elucidating the multiple roles of hydration for accurate protein-ligand binding prediction via deep learning.Communications chemistry · 2020Article
- Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes via Nonequilibrium Candidate Monte Carlo.The journal of physical chemistry. B · 2018Article
- In silico structure-based approaches to discover protein-protein interaction-targeting drugs.Methods (San Diego, Calif.) · 2017Review
- Considerations of Protein Subpockets in Fragment-Based Drug Design.Chemical biology & drug design · 2016Article
- Multiple binding modes of a small molecule to human Keap1 revealed by X-ray crystallography and molecular dynamics simulation.FEBS open bio · 2015Article
- Hitting the target: fragment screening with acoustic in situ co-crystallization of proteins plus fragment libraries on pin-mounted data-collection micromeshes.Acta crystallographica. Section D, Biological crystallography · 2014Article
- Molecular dynamics simulations: from structure function relationships to drug discovery.In silico pharmacology · 2014Article
- Fragment-based screening by protein crystallography: successes and pitfalls.International journal of molecular sciences · 2012Review
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The aim of fragment-based drug design (FBDD) is to identify molecular fragments that bind to alternate subsites within a given binding pocket leading to cooperative binding when linked. In this study, the binding of fragments to human phenylethanolamine N-methyltransferase is used to illustrate how (a) current protocols may fail to detect fragments that bind cooperatively, (b) theoretical approaches can be used to validate potential hits, and (c) apparent false positives obtained when screening against cocktails of fragments may in fact indicate promising leads.
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Registered trials
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