loading...| Preferred Name |
Small molecule design |
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| Synonyms |
Drug design Structure-based small molecule design Ligand-based drug design Structure-based drug design |
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| Definitions |
The design of small molecules with specific biological activity, such as inhibitors or modulators for proteins that are of therapeutic interest. This can involve the modification of individual atoms, the addition or removal of molecular fragments, and the use reaction-based design to explore tractable synthesis options for the small molecule. Small molecule design can involve assessment of target druggability and flexibility, molecular docking, in silico fragment screening, molecular dynamics, and homology modeling. There are two broad categories of small molecule design techniques when applied to the design of drugs: ligand-based drug design (e.g. ligand similarity) and structure-based drug design (ligand docking) methods. Ligand similarity methods exploit structural similarities to known active ligands, whereas ligand docking methods use the 3D structure of a target protein to predict the binding modes and affinities of ligands to it. |
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| ID |
http://edamontology.org/operation_4009 |
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| comment |
Small molecule design can involve assessment of target druggability and flexibility, molecular docking, in silico fragment screening, molecular dynamics, and homology modeling. There are two broad categories of small molecule design techniques when applied to the design of drugs: ligand-based drug design (e.g. ligand similarity) and structure-based drug design (ligand docking) methods. Ligand similarity methods exploit structural similarities to known active ligands, whereas ligand docking methods use the 3D structure of a target protein to predict the binding modes and affinities of ligands to it. |
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| Created in |
1.25 |
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| hasDefinition |
The design of small molecules with specific biological activity, such as inhibitors or modulators for proteins that are of therapeutic interest. This can involve the modification of individual atoms, the addition or removal of molecular fragments, and the use reaction-based design to explore tractable synthesis options for the small molecule. |
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| hasNarrowSynonym |
Drug design Structure-based small molecule design Ligand-based drug design Structure-based drug design |
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| label |
Small molecule design |
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| prefixIRI |
operation_4009 |
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| prefLabel |
Small molecule design |
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| subClassOf |