A 'rule of three' for fragment-based lead discovery?

By M. Congreve, R. Carr, Christopher W. Murray, H. Jhoti. 2003

1,177 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Molecular Biology, Computational Chemistry & Drug Discovery

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 Computational Chemistry & Drug Discovery

Citations in the corpus

A Role for Fragment-Based Drug Design in Developing Novel Lead Compounds for Central Nervous System Targets (2015, background): “Based on their analysis of fragment hits, it was suggested that druggable fragments showed three properties: a molecular weight under 300 Da, 3 hydrogen bond donors, and a LogP 3 (29).”
The ChEMBL bioactivity database: an update (2013, background): “…properties such as the well-used Lipinski Rule-of-Five (25); the Rule-of-Three passes, used to identify compounds suitable for fragment screening (26); and the weighted Quantitative Estimate of Drug likeness (QED_WEIGHTED), for which values range from 0–1 [1 being the most drug-like and 0 the…”
Virtual ligand screening: strategies, perspectives and limitations (2006, neutral): “46, 3–26 74 Congreve, M. et al. (2003) A rule-of-three for fragment-based lead discovery.”
Key Topics in Molecular Docking for Drug Design (2019, methodology): “Secondly, Harren Jhoti’s group has suggested an adjusted set of rules [148] (or guidelines [149]), termed Rule of Three (RO3), derived from hits obtained via High Throughput X-ray Crystallography (HTX) and inspired by Lipinski’s Rule of Five [150].”
Twenty years on: the impact of fragments on drug discovery (2016, background): “This means that compounds have a molecular weight below 300 Da, fewer than three hydrogen-bond donors and acceptors, fewer than three rotatable bonds and a cLogP of three or below 21 .”
Structure-Based Virtual Screening for Drug Discovery: Principles, Applications and Recent Advances (2014, background): “Moreover, the “Rule of Three” is an extension to the Rule of Five specifically for fragments (molecular weight < 300, logP < 3, number of hydrogen bond donors and acceptors < 3, number of rotatable bonds < 3) [47].”
Virtual Screening with AutoDock: Theory and Practice (2010, neutral): “suitable fragments for drug development [32].”