Re: [COOT] Ligand density fit scores

[Paul Emsley]

On 28/04/15 10:41, Lau Sze Yi (SIgN) wrote:

Hi,

I fitted small molecule ligand into observed electron density using 
the Find Ligands function and did a density fit analysis. What is 
considered an acceptable score?




You want a density correlation of greater than 0.89 to be better than 
the median.


Paul.

Re: [COOT] Ligand density fit scores

[Tim Gruene]

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Dear Sze Yi,

I think Rupp-validation might be more helpful than a score cut-off in
your case:

Would you take a drug developed based on how the ligand fits the
density you are observing?

Best,
Tim

On 04/28/2015 11:41 AM, Lau Sze Yi (SIgN) wrote:
 Hi,
 
 I fitted small molecule ligand into observed electron density using
 the Find Ligands function and did a density fit analysis. What is
 considered an acceptable score?
 
 Regards, Sze Yi
 
 Research Fellow Singapore Immunology Network (SigN) 8A Biomedical
 Grove, #03-06 Immunos, Singapore 138648 DID: +65 6407 0640 Fax:
 +65 6407 0640
 
 

- -- 
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Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
phone: +49 (0)551 39 22149

GPG Key ID = A46BEE1A

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