Results 21 to 30 of about 130,967 (246)
Fragment Library of Natural Products and Compound Databases for Drug Discovery
Biomolecules, 2020 Natural products and semi-synthetic compounds continue to be a significant source of drug candidates for a broad range of diseases, including coronavirus disease 2019 (COVID-19), which is causing the current pandemic.
Ana L. Chávez-Hernández +2 more
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Research in Pharmaceutical Sciences, 2020 Background and purpose: A genome-wide clustered regularly interspaced short palindromic repeats- associated protein 9-based screen has revealed that the cell adhesion molecule matrix remodelling associated protein 8 (Mxra8) acts as an entry mediator for ...
Avinash Kumar +2 more
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Exploring protein hotspots by optimized fragment pharmacophores
Nature Communications, 2021 Fragment-based drug discovery employs screening of small polar compounds typically exhibiting low affinity towards protein targets. Here, the authors combine the use of protein-based binding pharmacophores with the theory of protein hotspots to develop a
Dávid Bajusz +18 more
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Molecules, 2021 The elucidation of the structure of enzymes and their complexes with ligands continues to provide invaluable insights for the development of drugs against many diseases, including bacterial infections.
Matteo Mori +5 more
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Application of Fragment-Based Drug Discovery to Versatile Targets
Frontiers in Molecular Biosciences, 2020 Fragment-based drug discovery (FBDD) is a powerful method to develop potent small-molecule compounds starting from fragments binding weakly to targets. As FBDD exhibits several advantages over high-throughput screening campaigns, it becomes an attractive
Qingxin Li
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, 2023 The theory of FBDD believes that the active pockets of many drug targets are composed of multiple subactive cavities. The fragments of the active compound obtained by HTS often cannot bind well to the subactive cavities of the target protein. The optimization of the product often affects the entire molecule, and even changes the binding position to the
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Ranking Hits From Saturation Transfer Difference Nuclear Magnetic Resonance–Based Fragment Screening
Frontiers in Chemistry, 2019 Fragment-based screening is an established route to identify low-molecular-weight molecules to generate high-affinity inhibitors in drug discovery.
Jonas Aretz +3 more
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LEADD: Lamarckian evolutionary algorithm for de novo drug design
Journal of Cheminformatics, 2022 Given an objective function that predicts key properties of a molecule, goal-directed de novo molecular design is a useful tool to identify molecules that maximize or minimize said objective function.
Alan Kerstjens, Hans De Winter
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How Size Matters: Diversity for Fragment Library Design
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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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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