Hi Andrew
ChEMBL 24 has compound properties in the table compound_properties. I
think the alogp
is computed using (Crippen) atom types and the acd_logp is uses ACD labs
methods.
TJ
On Wed, Aug 29, 2018 at 5:52 AM Andrew Dalke <da...@dalkescientific.com>
wrote:
> Hi all,
>
> I am starting to put together materials for the Python/RDKit training
> course I'm giving just before the RDKit UGM next month.
>
> I would like to structure part of it around the SQLite release of the
> ChEMBL data set. More specifically, I plan to include examples of machine
> learning with scikit-learn, using RDKit descriptors and values from ChEMBL
> 24 (and making sure to use the new schema).
>
> Two problems. First, I'm not a computational chemist and I don't know what
> would constitute a good example to use. "Good" in this case means one whose
> outlines are well-known to likely students. Second, I don't have much
> experience with the ChEMBL data.
>
> My thought is to make a logP model. The easiest would be to based it on
> atom types. For this option, can anyone suggest where I can find logP data
> from ChEMBL?
>
> Another possibility is to use a pre-existing model, like the notebook
> George Papadatos did for Ligand-based Target Prediction at
> http://nbviewer.jupyter.org/gist/madgpap/10457778 .
>
> Perhaps someone here could point me to other existing resources along
> similar lines?
>
> Best regards,
>
> Andrew
> da...@dalkescientific.com
>
>
>
>
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