Results 1 to 10 of about 251,372 (253)
How Size Matters: Diversity for Fragment Library Design [PDF]
Molecules, 2019 Fragment-based drug discovery (FBDD) has become a major strategy to derive novel lead candidates for various therapeutic targets, as it promises efficient exploration of chemical space by employing fragment-sized (MW < 300) compounds. One of the first
Yun Shi, Mark von Itzstein
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Embracing the Diversity of Halogen Bonding Motifs in Fragment-Based Drug Discovery—Construction of a Diversity-Optimized Halogen-Enriched Fragment Library [PDF]
Frontiers in Chemistry, 2019 Halogen bonds have recently gained attention in life sciences and drug discovery. However, it can be difficult to harness their full potential, when newly introducing them into an established hit or lead structure by molecular design. A possible solution
Johannes Heidrich +3 more
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Mining the Protein Data Bank to inspire fragment library design [PDF]
Frontiers in Chemistry, 2023 The fragment approach has emerged as a method of choice for drug design, as it allows difficult therapeutic targets to be addressed. Success lies in the choice of the screened chemical library and the biophysical screening method, and also in the quality
Julia Revillo Imbernon +2 more
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Targeting undruggable carbohydrate recognition sites through focused fragment library design [PDF]
Communications Chemistry, 2022 Carbohydrate–protein interactions are key for cell–cell and host–pathogen recognition, but their hydrophilic nature makes the development of drug-like inhibitors a challenge.
Elena Shanina +11 more
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Building a better fragment library for de novo protein structure prediction. [PDF]
PLoS ONE, 2015 Fragment-based approaches are the current standard for de novo protein structure prediction. These approaches rely on accurate and reliable fragment libraries to generate good structural models.
Saulo H P de Oliveira +2 more
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Biomolecules, 2020 Fragment screening is a powerful tool to identify and characterize binding pockets in proteins. We herein present the results of a proof-of-concept screening campaign of a versatile 96-entry fragment library from our laboratory against the drug target ...
Steffen Glöckner +2 more
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Reactivity of Covalent Fragments and Their Role in Fragment Based Drug Discovery
Pharmaceuticals, 2022 Fragment based drug discovery has long been used for the identification of new ligands and interest in targeted covalent inhibitors has continued to grow in recent years, with high profile drugs such as osimertinib and sotorasib gaining FDA approval.
Kirsten McAulay +2 more
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Fragment Screening in the Development of a Novel Anti-Malarial
Crystals, 2023 Fragment-based approaches offer rapid screening of chemical space and have become a mainstay in drug discovery. This manuscript provides a recent example that highlights the initial and intermediate stages involved in the fragment-based discovery of an ...
Xiaochen Du +2 more
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Fragment‐based drug discovery—the importance of high‐quality molecule libraries
Molecular Oncology, 2022 Fragment‐based drug discovery (FBDD) is now established as a complementary approach to high‐throughput screening (HTS). Contrary to HTS, where large libraries of drug‐like molecules are screened, FBDD screens involve smaller and less complex molecules ...
Marta Bon +3 more
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Protein X-ray Crystallography and Drug Discovery
Molecules, 2020 With the advent of structural biology in the drug discovery process, medicinal chemists gained the opportunity to use detailed structural information in order to progress screening hits into leads or drug candidates.
Laurent Maveyraud, Lionel Mourey
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