Thanks for the responses. I'll merge them into one reply:
On Aug 29, 2018, at 16:56, Eloy Félix <[email protected]> wrote: > If you want to build model I guess that what you want is to get experimental > logp values. > > This should give you something to start with: > > select ACTIVITY_ID, MOLREGNO, STANDARD_VALUE, STANDARD_TYPE from ACTIVITIES > where STANDARD_TYPE = 'LogP' and STANDARD_VALUE is not null and > data_validity_comment is null and POTENTIAL_DUPLICATE = 0; Yes, that's what I was looking for, including the pointers for validity and if it might be a duplicate. Thanks! On Aug 29, 2018, at 15:51, TJ O'Donnell <[email protected]> wrote: > 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. I can see I wasn't clear. I was looking for experimental data. The ChEMBL blog post at https://chembl.blogspot.com/2018/05/chembl-24-released.html says that they switched to using RDKit for alogp; acd_logp is still from ACD. On Aug 29, 2018, at 18:07, JW Feng via Rdkit-discuss <[email protected]> wrote: > What about building QSAR models to predict activity for a particular ChEMBL > assay? This would allow you to discuss strength and limitations of QSAR > models. I am, primarily, a software developer working in computational chemistry. Do you want fast similarity search? I can do that. Do you want a maximum common structure algorithm, or matched molecular pair algorithm? I can do that. Do you want to tell me which parameters and learning algorithm you want to use? I can make the pieces go together. What I don't have is the expertise to build a chemically relevant model on my own, and discuss its strength and weaknesses. When I build a model, I do it to predict molecular weight. :) Andrew [email protected] ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
