Results 1 to 10 of about 335 (112)
Decomposition of Small Molecules for Fragment-Based Drug Design
Biophysica, 2023 In the drug design process, a frequent task is the decomposition of small molecules into fragments. There exist a number of approaches and methods to break molecules into fragments.
Nikita N. Ivanov +2 more
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Molecules, 2022 The notion of a contribution of a specific group in an organic molecule’s property and/or activity is both common in our thinking and is still not strictly correct due to the inherent non-additivity of free energy with respect to molecular fragments ...
Dmitry A. Shulga +2 more
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Concepts and Core Principles of Fragment-Based Drug Design [PDF]
Molecules, 2019 In this review, a general introduction to fragment-based drug design and the underlying concepts is given. General considerations and methodologies ranging from library selection/construction over biophysical screening and evaluation methods to in-depth hit qualification and subsequent optimization strategies are discussed.
Hirsch Anna K H +2 more
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Linkers in fragment-based drug design: an overview of the literature
Expert Opinion on Drug Discovery, 2023 In fragment-based drug design, fragment linking is a popular strategy where two fragments binding to different sub-pockets of a target are linked together. This attractive method remains challenging especially due to the design of ideal linkers.The authors review the types of linkers and chemical reactions commonly used to the synthesis of linkers ...
Isabelle Krimm, Jean-François Guichou
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Library Design Strategies To Accelerate Fragment‐Based Drug Discovery [PDF]
Chemistry - A European Journal, 2020 AbstractFragment‐based drug discovery (FBDD) has become an established approach for the generation of early lead candidates. However, despite its success and inherent advantages, hit‐to‐candidate progression for FBDD is not necessarily faster than that of traditional high‐throughput screening.
Mads Hartvig Clausen +1 more
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Implications of Fragment-Based Drug Discovery in Tuberculosis and HIV
Pharmaceuticals, 2022 Tuberculosis (TB) remains a global health problem and the emergence of HIV has further worsened it. Long chemotherapy and the emergence of drug-resistance strains of Mycobacterium tuberculosis as well as HIV has aggravated the problem.
Mohan Krishna Mallakuntla +3 more
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TWN-FS method: A novel fragment screening method for drug discovery
Computational and Structural Biotechnology Journal, 2023 Fragment-based drug discovery (FBDD) is a well-established and effective method for generating diverse and novel hits in drug design. Kinases are suitable targets for FBDD due to their well-defined structure.
Hye Ree Yoon +3 more
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Pharmaceuticals, 2021 HO-1 overexpression has been reported in several cases/types of human malignancies. Unfortunately, poor clinical outcomes are reported in most of these cases, and the inhibition of HO-1 is considered a valuable and proven anticancer approach. To identify
Giuseppe Floresta +6 more
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SyntaLinker-Hybrid: A deep learning approach for target specific drug design
Artificial Intelligence in the Life Sciences, 2022 Target specific drug design has attracted much attention in drug discovery. But, it is a great challenge to efficiently explore the target-focused chemical space. Fragment-based drug design (FBDD) has shown its potential to do this thing.
Yu Feng +4 more
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A Practical Perspective on the Roles of Solution NMR Spectroscopy in Drug Discovery
Molecules, 2020 Solution nuclear magnetic resonance (NMR) spectroscopy is a powerful tool to study structures and dynamics of biomolecules under physiological conditions.
Qingxin Li, CongBao Kang
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