alvaroingold
commented
8 years ago Start with a clean slate. Starting with Chembl. Es mucho mejor que pensemos en el futuro. ChEMBL ha mejorado mucho desde 2011 y ademas tienes muchas mas propiedades fisico-quimicas ya calculadas que te ayudaran a calcular los LEIs, sin necesidad de usar el RDKt tool kit, aunque estara bien tenerlo. Ademas, ChEMBL contiene 80-90% de los datos publicados para empezar. Luego, importante, como dije, la conexion con BindingDB que tiene accesso a los PDB acess codes, facilitando la entrada en el AtlasCBS por medio del 'PDB access code'. En el pasado se hacia por medio de PDBBind, pero esta base de datos es mas restringida (por varias razones!). Al final, final, introduce (o upload) el ultimo contenido de PDBBind, pero me imagino que habra muchisimo overlap. Asi estaremos preparados para el futuro!!!! y nuevos downloads de las tres DBs se podran incorporar mucho mas facil.
It just occurred to me that another option that could enhance the value of the 'userset' would be to extract data from the available datasets in the AtlasCBS (BindingDB, PDBBind, ChEMBL) and upload them to the 'Userset' from within the AtlasCBS. That is to say, get a map for a specific target, explore it, analyze it and then realize that it could be useful and then 'upload this target dataset' to your own userset without having to export it as a CSV, change the format and then read it again, back into your dataset. Currently, the two formats (export) and import are incompatible. Let's discuss this in our next session, but I would like you to open an new 'issue' in 'github' with this. In this way you can see that I am already using the 'github'. One more thing to learn and follow up for the AtlasCBS project.