AutoGrow: a novel algorithm for protein inhibitor design.
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ABSTRACT:
SUBMITTER: Durrant JD
PROVIDER: S-EPMC2724963 | biostudies-literature | 2009 Feb
REPOSITORIES: biostudies-literature
Publications
AutoGrow: a novel algorithm for protein inhibitor design.
Durrant Jacob D JD Amaro Rommie E RE McCammon J Andrew JA
Chemical biology & drug design 20090201 2
Due in part to the increasing availability of crystallographic protein structures as well as rapid improvements in computing power, the past few decades have seen an explosion in the field of computer-based rational drug design. Several algorithms have been developed to identify or generate potential ligands in silico by optimizing the ligand-receptor hydrogen bond, electrostatic, and hydrophobic interactions. We here present AutoGrow, a novel computer-aided drug design algorithm that combines t ...[more]
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