Pyrimidone inhibitors targeting Chikungunya Virus nsP3 macrodomain by fragment-based drug design. [PDF]
PLoS ONE, 2021 The macrodomain of nsP3 (nsP3MD) is highly conserved among the alphaviruses and ADP-ribosylhydrolase activity of Chikungunya Virus (CHIKV) nsP3MD is critical for CHIKV viral replication and virulence.
Sixue Zhang +10 more
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MolOptimizer: A Molecular Optimization Toolkit for Fragment-Based Drug Design [PDF]
MoleculesMolOptimizer is a user-friendly computational toolkit designed to streamline the hit-to-lead optimization process in drug discovery. MolOptimizer extracts features and trains machine learning models using a user-provided, labeled, and small-molecule ...
Adam Soffer +7 more
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Computational fragment-based drug design of potential Glo-I inhibitors [PDF]
Journal of Enzyme Inhibition and Medicinal ChemistryIn this study, a fragment-based drug design approach, particularly de novo drug design, was implemented utilising three different crystal structures in order to discover new privileged scaffolds against glyoxalase-I enzyme as anticancer agents.
Roaa S. Bibars, Qosay A. Al-Balas
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Indole-3-Carbonitriles as DYRK1A Inhibitors by Fragment-Based Drug Design [PDF]
Molecules, 2018 Dual-specificity tyrosine phosphorylation-regulated kinase 1A (DYRK1A) is a potential drug target because of its role in the development of Down syndrome and Alzheimer’s disease.
Rosanna Meine +6 more
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CrystalDock: A Novel Approach to Fragment-Based Drug Design [PDF]
Journal of Chemical Information and Modeling, 2011 We present a novel algorithm called CrystalDock that analyzes a molecular pocket of interest and identifies potential binding fragments. The program first identifies groups of pocket-lining receptor residues (i.e., microenvironments) and then searches for geometrically similar microenvironments present in publically available databases of ligand-bound ...
Jacob D. Durrant +2 more
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Considerations of Protein Subpockets in Fragment‐Based Drug Design [PDF]
Chemical Biology & Drug Design, 2015 While the fragment‐based drug design approach continues to gain importance, gaps in the tools and methods available in the identification and accurate utilization of protein subpockets have limited the scope. The importance of these features of small molecule–protein recognition is highlighted with several examples.
Matthew, Bartolowits, V Jo, Davisson
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A role for fragment-based drug design in developing novel lead compounds for central nervous system targets [PDF]
Frontiers in Neurology, 2015 Hundreds of millions of U.S. dollars are invested in the research and development of a single drug. Lead compound development is an area ripe for new design strategies.
Michael J. Wasko +3 more
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Novel starting points for fragment-based drug design against human heat-shock protein 90 identified using crystallographic fragment screening [PDF]
IUCrJHeat-shock protein 90 (HSP90) is a highly active molecular chaperone that plays a crucial role in cellular function. It facilitates the folding, assembly and stability of various oncogenic proteins, particularly kinases and transcription factors involved
Liqing Huang +9 more
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Bibliometrics Analysis and Knowledge Mapping of Fragment-Based Drug Design Research: Trends from 2015 to 2024 [PDF]
Drug Design, Development and TherapyChenming He,1 Jirong Zhang,1 Runze Zhang,1 Liang Liu,1 Jielian Luo,1 Wen Zhang,1 Bangjiang Fang1,2 1Longhua Hospital, Shanghai University of Traditional Chinese Medicine, Shanghai, People’s Republic of China; 2Institute of Emergency and Critical Care ...
He C +6 more
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Frontiers in Pharmacology, 2022 Drug discovery is a challenging process with a huge molecular space to be explored and numerous pharmacological properties to be appropriately considered. Among various drug design protocols, fragment-based drug design is an effective way of constraining
Muhetaer Mukaidaisi +4 more
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