Recent Advances in Fragment-Based Lead Discovery and Design
A special issue of Pharmaceuticals (ISSN 1424-8247). This special issue belongs to the section "Medicinal Chemistry".
Deadline for manuscript submissions: closed (20 April 2023) | Viewed by 2527
Special Issue Editor
Special Issue Information
Dear Colleagues,
For over the past two decades, Fragment-Based Drug Discovery (FBDD) has emerged as a powerful approach for the design and optimization of New Molecular Entities, in both industrial and academic research groups.Many successes have arisen, as illustrated by the FDA-approved drugs vemurafenib (first marketed drug designed by FBDD), venetoclax, erdafitinib and pexidartinib. Many other molecules are actually undergoing clinical studies.The reason for this success rate is that the “fragment approach” appeared to be more efficient than the use of more complex/elaborated molecular structures: more simple molecules can fit more efficiently into the biological target, mainly proteins of therapeutic interests.Numerous biophysical techniques have been developed in parallel to efficiently measure protein–ligand interactions, which is essential information for FBDD, such as Nuclear Magnetic Resonance, Mass Spectrometry, X-ray diffraction, Isothermal Titration Calorimetry, Surface Plasmon Resonance and others.Once the fragments (having high KD) are identified using these methods, a reconstruction step is necessary using growing/linking/merging strategies. The rebuilt complex molecules from molecular fragments better fit to the protein binding site and so, give more efficient ligands/inhibitors, with very low Ki/IC50, thanks to a superadditivity effect. Regarding the growing importance of the FBDD approaches in numerous fields, the Special Issue of Pharmaceuticals “Recent Advances in Fragment-Based Lead Discovery and Design” is perfectly relevant and will allow the reader to discover new advances in this efficient drug design strategy.
Prof. Thierry Lomberget
Guest Editor
Manuscript Submission Information
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Keywords
- fragment screening
- drug design
- FBDD
- biophysical techniques
- Nuclear Magnetic Resonance
- Mass Spectrometry
- X-ray diffraction
- Isothermal Titration Calorimetry
- hit-to-lead
- lead optimisation
