Ligand-Based Design WorkflowHawkins, PaulSkillman, Geoff
In a lot of cases, ligand-based drug design and structure-based drug design can be applied together to develop potent drug candidates. These methods have been applied in different stages and aspects in the research and development at HitGen and benefitted multiple projects....
Created with:Release 2018-1Prerequisites:Release 2017-3 or higherIntroduction to Structure Preparation and VisualizationFiles Required:phase_tutorial.prjzipCategories:Ligand-Based Design, Structure-Based DesignKeywords:Pharmacophore, hypothesis, Phase database, congeneric ligands, diverse ligands, binding mode ...
Ligand-based pharmacophore Drug repurposing Fluoroquinolone Virtual screening Antimicrobial compounds ZINCpharmer Chemical scaffold 1. Introduction Antibiotics have helped to revolutionize healthcare by efficiently treating bacterial infections, saving countless lives since their discovery [1]. However, overuse and...
Ligand-based design of [18F]OXD-2314 for PET imaging in non-Alzheimer’s disease tauopathies Anton Lindberg, Emily Murrell, Junchao Tong, N. Scott Mason, Daniel Sohn, Johan Sandell, Peter Ström, Jeffrey S. Stehouwer, Brian J. Lopresti, Jenny Viklund, Samuel Svensson, Ches...
Herein, the ligand-based concept of shortening quintuple bonds and some of its limitations are reported. In dichromium–diguanidinato complexes, the length of the quintuple bond can be influenced by the substituent at the central carbon atom of the used ligand. The guanidinato ligand with a 2...
B cell-activating factor (BAFF) binds the three receptors BAFF-R, BCMA, and TACI, predominantly expressed on mature B cells. Almost all B cell cancers are reported to express at least one of these receptors. Here we develop a BAFF ligand-based chimeric a
O. (2007) MED-SuMoLig: A new ligand-based screening tool for efficient scaffold hopping. Journal of Chemical Information and Modeling 47 , 1097–1110.Sperandio O, Andrieu O, Miteva MA, Vo M, Souaille M, Delfaud F, Villoutreix BO (2007) MED-SuMoLig: a new ligand-based screening ...
Please cite the corresponding paper (https://doi.org/10.1186/s13321-017-0248-5) in case you use this software and publish about your results (Consensus queries in ligand-based virtual screening experiments. F. Berenger, O. Vu and J., Meiler. Journal of Cheminformatics, November 2017). The...
Ligand-based in silico target fishing can be used to identify the potential interacting target of bioactive ligands, which is useful for understanding the polypharmacology and safety profile of existing drugs. The underlying principle of the approach is