Fragment-based lead discovery

By D. Rees, M. Congreve, Christopher W. Murray, R. Carr. Nature reviews. Drug discovery, 2004

777 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Molecular Biology, Radiology, Nuclear Medicine and Imaging

View Paper: https://www.semanticscholar.org/paper/31925dcfc81cfccc53faab0f54ffd9d9019e5782

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Computational Theory and Mathematics

In Molecular Biology

In Radiology, Nuclear Medicine and Imaging

Citations in the corpus

Recent applications of protein crystallography and structure-guided drug design. (2005, background): “Two reasons for this trend are an increased focus on protein production and crystallization facilities [5–8] and an increased use of new approaches, such as rational fragment assembly methods [9,10 ,11].”
Ligand–receptor interaction platforms and their applications for drug discovery (2012, background): “On the other hand, hits identified from X-ray structure guided in silico docking can be virtually modified based on the known drug-like molecular descriptors or roles [35,171,172].”
The FTMap family of web servers for determining and characterizing ligand binding hot spots of proteins (2015, background): “Steps 25 and 26, choosing the CSs around which low-energy side chain conformers will be explored: ~5 min Step 27, mapping structures with the low-energy conformers of the side chains in the selected hot spots: because mapping may take 1 h or more or each low-energy rotamer, the length of this step…”
Virtual ligand screening: strategies, perspectives and limitations (2006, background): “Experience from drug optimization programs has shown that small corefragments(‘privilegedtemplates’or‘fragments’)knowntobind with signiﬁcant afﬁnity are ideal starting points for further optimization [69,70].”
Click chemistry reactions in medicinal chemistry: Applications of the 1,3‐dipolar cycloaddition between azides and alkynes (2008, background): “In this context, it is easy to predict the usefulness of this reaction in fragment-based ligand design.(104) Triazole peptidomimetic fragments have been generated and these could act as building blocks to be used in the fragment-based approach to drug discovery, thereby rendering this technique feas”
Molecular docking and ligand specificity in fragment-based inhibitor discovery (2009, neutral): “Protein Data Bank: The coordinates and structure factors of the described structures have been deposited with accession codes 3G2Y (1), 3G2Z (2), 3G30 (3), 3G31 (4), 3G32 (6), 3G34 (11) and 3G35 (12).”