A decade of fragment-based drug design: strategic advances and lessons learned

By Philip J. Hajduk, J. Greer. 2007

988 citations recorded by the source corpus.

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

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Citations in the corpus

A Role for Fragment-Based Drug Design in Developing Novel Lead Compounds for Central Nervous System Targets (2015, background): “The movement of whole compounds is also more likely to be sterically hindered within the receptor ligand-binding pocket, while fragments are able to easily maneuver in this “chemical space” to optimize intermolecular interactions (33, 34).”
Fragment-based QSAR strategies in drug design (2010, background): “Therefore, the development of advanced methods to specifically recognize and evaluate molecular fragments or structural scaffolds that preferentially interact with particular sites of important biological targets is of great significance [4,5].”
Accelerating Drugs Discovery with Deep Reinforcement Learning: An Early Approach (2018, background): “Traditional drug discovery processes usually take around one decade from initial hit discovery to drug approval [15].”
How does a small molecule bind at a cryptic binding site? (2021, background): “Such fragment-based approaches show great promise for generating high-affinity lead compounds.(41) To investigate how the interactions involved in the IL2 binding of SP4206 are inherited from the IL2 interactions of the chemical fragments, we broke down SP4206 into chemical fragments and simulated t”
Small-molecule inhibitors of protein-protein interactions: progressing toward the reality. (2014, methodology): “…resonance (NMR), or disulfide trapping (tethering) to identify low-molecular-weight, low-complexity molecules that bound 1102 Chemistry & Biology 21, September 18, 2014 ª2014 Elsevier Lt weakly to subsites on the protein surface (Erlanson et al., 2004; Hajduk and Greer, 2007; Winter et al., 2012).”