High-throughput crystallography for lead discovery in drug design

By Tom L. Blundell, H. Jhoti, Chris Abell. 2002

503 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Materials Chemistry, Molecular Biology

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Citations in the corpus

Features and development of Coot (2010, neutral): “It is common practice in ‘fragment screening’ to soak different ligands into the same crystal (Blundell et al. , 2002).”
Drug discovery from medicinal plants. (2005, background): “Also, the use of high-throughput X-ray crystallography could be applied to medicinal plant lead discovery (Blundell et al., 2002).”
Utilizing graph machine learning within drug discovery and development (2021, background): “FBDD enhances the ligand efficiency D ow nloaded from https://academ ic.oup.com /bib/article/22/6/bbab159/6278145 by guest on 07 January 2022 and binding affinity with fragment-like leads of ∼150 Da, whilst LBDD does not require 3D structures of the therapeutic targets.”
Toward prediction of functional protein pockets using blind docking and pocket search algorithms (2011, methodology): “The advancement of experimental techniques, such as high throughput crystallography 5,6 allows the atomic level determination of ligand structures bound to their protein pock-ets at an increasing rate.”
Docking and scoring in virtual screening for drug discovery: methods and applications (2004, methodology): “The increase in the number of structural targets is in part due to improvements in techniques for structure determination, such as high-throughput X-ray crystallograph”
A new method to detect related function among proteins independent of sequence and fold homology. (2002, background): “Presently structural genomics embark on highthroughput X-ray crystallography and NMR spectroscopy to obtain a comprehensive view on the world of protein structures.(10) This tremendous increase in experimentally resolved protein structures will be accomplished by an even larger number of protein str”
Ligand–receptor interaction platforms and their applications for drug discovery (2012, background): “High-throughput crystallography is possible and amenable to fragment-based screening [116].”
Ligand placement based on prior structures: the guided ligand-replacement method (2013, background): “Astex Pharmaceuticals (Cambridge, England/Dublin, California, USA) also developed an effective structure pipeline geared toward fragments (Blundell et al., 2002; Mooij et al., 2006).”
Fluorescence-detection size-exclusion chromatography for precrystallization screening of integral membrane proteins. (2006, background): “The resulting atomic structures, in turn, not only provide insight into mechanism, but they may also accelerate the discovery of therapeutic agents (Blundell et al., 2002; Kuhn et al., 2002).”