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Small molecule design can involve assessment of target druggability and flexibility, molecular docking, in silico fragment screening, molecular dynamics, and homology modeling.

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  • Small molecule design
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  • 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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