Format

Send to

Choose Destination
Chem Biol Drug Des. 2009 Feb;73(2):168-78. doi: 10.1111/j.1747-0285.2008.00761.x.

AutoGrow: a novel algorithm for protein inhibitor design.

Author information

1
Biomedical Sciences Program, University of California, San Diego, La Jolla, CA 92093-0365, USA. jdurrant@ucsd.edu

Abstract

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 the strengths of both fragment-based growing and docking algorithms. To validate AutoGrow, we recreate three crystallographically resolved ligands from their constituent fragments.

PMID:
19207419
PMCID:
PMC2724963
DOI:
10.1111/j.1747-0285.2008.00761.x
[Indexed for MEDLINE]
Free PMC Article

Supplemental Content

Full text links

Icon for Wiley Icon for PubMed Central
Loading ...
Support Center