Results 211 to 220 of about 130,967 (246)
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Structural biology in fragment-based drug design
Current Opinion in Structural Biology, 2010Fragment-based ligand screening is now established as an emerging paradigm for drug discovery. Here we examine the recent literature looking at how structural biology has been used in a variety of successful fragment-screening applications. We argue that the determination of experimental binding modes has proved to be one of the mainstays of successful
Christopher W, Murray, Tom L, Blundell
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Ligand Specificity in Fragment-Based Drug Design
Journal of Medicinal Chemistry, 2010Fragment-based drug design consists of identifying low-molecular weight compounds that weakly bind to a target macromolecule and will then be modified or linked to yield potent inhibitors. The specificity of these low-complexity and low-affinity molecules has rarely been discussed in the literature.
Barelier, Sarah +4 more
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Fragment-Based Drug Discovery and Molecular Docking in Drug Design
Current Pharmaceutical Biotechnology, 2015Fragment-based drug discovery (FBDD) has caused a revolution in the process of drug discovery and design, with many FBDD leads being developed into clinical trials or approved in the past few years. Compared with traditional high-throughput screening, it displays obvious advantages such as efficiently covering chemical space, achieving higher hit rates,
Tao, Wang +5 more
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Computational Tools for In Silico Fragment-Based Drug Design
Current Topics in Medicinal Chemistry, 2012Fragment-based strategy in drug design involves the initial discovery of low-molecular mass molecules. Owing to their small-size, fragments are molecular tools to probe specific sub-pockets within a protein active site. Once their interaction within the enzyme cavity is clearly understood and experimentally validated, they represent a unique ...
Mortier, Jérémie +3 more
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SERAPhiC: A Benchmark for in Silico Fragment-Based Drug Design
Journal of Chemical Information and Modeling, 2011Our main objective was to compile a data set of high-quality protein-fragment complexes and make it publicly available. Once assembled, the data set was challenged using docking procedures to address the following questions: (i) Can molecular docking correctly reproduce the experimentally solved structures?
Angelo D. Favia +4 more
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Fragment-Based Drug Design of Selective HDAC6 Inhibitors
2021Medicinal chemistry society has enough arguments to justify the usage of fragment-based drug design (FBDD) methodologies for the identification of lead compounds. Since the FDA approval of three kinase inhibitors - vemurafenib, venetoclax, and erdafitinib, FBDD has become a challenging alternative to high-throughput screening methods in drug discovery.
Dusan, Ruzic +2 more
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Puzzling through fragment-based drug design
Nature Chemical Biology, 2006Fragment-based drug design capitalizes on the modular binding of low-molecular-weight, low-affinity ligands. However, the deconstruction of lead-like inhibitors into putative fragments reveals the surprising complexity of dealing with low-affinity leads, thereby challenging oversimplification of these leads and highlighting the richness of their ...
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Fragment-based drug design and identification of HJC0123 , a novel orally bioavailable STAT3 inhibitor for cancer therapy [PDF]
European Journal of Medicinal Chemistry, 2013 Haijun Chen, Qiang Shen, Jia Zhou
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In silico fragment-based drug design
Expert Opinion on Drug Discovery, 2010In silico fragment-based drug design (FBDD) is a relatively new approach inspired by the success of the biophysical fragment-based drug discovery field. Here, we review the progress made by this approach in the last decade and showcase how it complements and expands the capabilities of biophysical FBDD and structure-based drug design to generate ...
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Design Strategies for Computational Fragment-Based Drug Design
2015The computational design method described in this chapter is an approach to de-risking the design process due to the limitations of current computational algorithms with respect to predictive accuracy. The method takes advantage of the crystallographically demonstrated interactions between a ligand and its protein target, and through systematic, one ...
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