ADL: how to collate & cluster multiple single dockings into a detailed DLG?

Steven Platt Steven.Platt at hpa.org.uk
Mon Apr 6 07:29:07 PDT 2009


Hi,

I can run autodock4 on our linux cluster and produce e.g. 200 individual
dlg's very quickly. What I can't do is cluster them to produce output
like a DLG from a single 200 run job i.e. includes the CLUSTERING
HISTOGRAM, RMSD TABLE and LOWEST ENERGY DOCKED CONFORMATION from EACH
CLUSTER.

I've tried summarise_results4.py, reclustering in ADT and the old
"create a simple clustering DPF" (outlined in AD3 Userguide p79-80), but
none produce what I need, although I'm sure that the latter used to for
AD3 DLGs. I can provide more off-list detail if people want.

Has anyone out there successfully clustered the output from their
compute cluster jobs to produce this kind of output?

Thanks

Steve

Dr Steven Platt
Bioinformatics Support Coordinator
Statistics, Modelling and Bioinformatics
Health Protection Agency
Centre for Infections
61 Colindale Avenue
London
NW9 5EQ
0208 327 6618
www.hpa.org.uk/bioinformatics



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