Small molecule design
http://edamontology.org/operation_4009
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.
Synonyms: Structure-based drug design, Structure-based small molecule design, Drug design, Ligand-based drug design
Term info
1.25
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.