Features and applications of the SPROUT family of de novo design programs
Presentation held at:
243rd ACS National Meeting; COMP 185
March 2012, San Diego, CA, USA
March 2012, San Diego, CA, USA
ABSTRACT
SPROUT and its variants, SynSPROUT and SPROUT HipOpt are members of a family of programs for protein structure based de novo design of ligands which are complementary in shape and electrostatic properties to a target protein. These systems can be used for both complete de novo design or for protein structure based optimisation, where a part of an existing known ligand is retained and serves as the starting point for further structure elaboration (with application in fragment based drug design). The resulting putative ligands are scored and ranked by estimation of binding affinity, ligand efficiency and synthetic accessibility. Features of these systems will be discussed as well as their application in the discovery of potent inhibitors of a variety of antimalarial and antibacterial targets.
SPROUT and its variants, SynSPROUT and SPROUT HipOpt are members of a family of programs for protein structure based de novo design of ligands which are complementary in shape and electrostatic properties to a target protein. These systems can be used for both complete de novo design or for protein structure based optimisation, where a part of an existing known ligand is retained and serves as the starting point for further structure elaboration (with application in fragment based drug design). The resulting putative ligands are scored and ranked by estimation of binding affinity, ligand efficiency and synthetic accessibility. Features of these systems will be discussed as well as their application in the discovery of potent inhibitors of a variety of antimalarial and antibacterial targets.
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