title: Computational methods for de novo protein design and its applications to the human immunodeficiency virus 1, purine nucleoside phosphorylase, ubiquitin specific protease 7, and histone demethylases.
abstract: This paper provides an overview of computational de novo protein design methods, highlighting recent advances and successes. Four protein systems are described that are important targets for drug design: human immunodeficiency virus 1, purine nucleoside phosphorylase, ubiquitin specific protease 7, and histone demethylases. Target areas for drug design for each protein are described, along with known inhibitors, focusing on peptidic inhibitors, but also describing some small-molecule inhibitors. Computational design methods that have been employed in elucidating these inhibitors for each protein are outlined, along with steps that can be taken in order to apply computational protein design to a system that has mainly used experimental methods to date.
authors.affiliation: Department of Chemical Engineering, Princeton University, Princeton, NJ 08544, USA.
authors.forename: M L
authors.initials: ML
authors.lastname: Bellows
authors.forename: C A
authors.initials: CA
authors.lastname: Floudas
mesh_terms: D003198:Computer Simulation; D016503:Drug Delivery Systems; D015195:Drug Design; D010450:Endopeptidases / Q000187:drug effects; D015497:HIV-1 / Q000187:drug effects; D056466:Histone Demethylases / Q000037:antagonists & inhibitors; D006801:Humans; D017510:Protein Folding; D011506:Proteins / Q000494:pharmacology*; D011683:Purine-Nucleoside Phosphorylase / Q000037:antagonists & inhibitors; D064570:Ubiquitin-Specific Proteases
chemical_list: D011506:Proteins; D056466:Histone Demethylases; D011683:Purine-Nucleoside Phosphorylase; D010450:Endopeptidases; D064570:Ubiquitin-Specific Proteases