It involves docking a small-molecule drug/ligand in the potential binding cavities of a set of clinically relevant macromolecular targets. This chapter covers all available tools for the ligand-based drug discovery, which will be beneficial to the researchers who are working on medicinal and/or ...
Ligand-based Drug Design When there is little or no structural information about the target protein, HitGen CADD experts can perform ligand-based drug design with multiple in silico tools to facilitate the drug discovery process. Pharmacophore models are generated with both 2D and 3D information of...
摘要: Ligand-based drug design represents an important research field in the drug discovery and optimisation process. This review provides an overview about the theoretical background of the quantitative structure activity relationship (QSAR) models....
The BioPharmics platform's cutting edge ligand- and structure-based drug design methods, enable fast, accurate & robust 3D modelling.
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Bromodomain‐containing proteins have emerged as desirable targets for anti‐neoplastic and anti‐inflammatory drug discovery. Toward the development of selective inhibitors of the BET family of bromodomains, we optimized bead‐based assays to detect interactions between bromodomains and poly‐acetylated ...
Structure-based drug discovery exploits knowledge of protein structures to design novel and potent compounds for a specific target. Protein-ligand docking is one of the main computational tools employed in the early stages of structure-based drug discovery—where more accurate methods, such as free ...
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