13321_2019_380_MOESM2_ESM.zip (313.81 kB)

MOESM2 of A general approach for retrosynthetic molecular core analysis

dataset

posted on 2019-09-25, 04:03 authored by J. Naveja, B. Pilón-Jiménez, Jürgen Bajorath, José Medina-Franco

Additional file 2. A zip file containing a Jupyter Notebook with the exemplary CSAR analysis for the Akt2 dataset, as well as the data and secondary scripts required.

Funding

Dirección General de Asuntos del Personal Académico, Universidad Nacional Autónoma de México (MX)

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Keywords

Analog series-based scaffold Analog searching Core structure–property relationships (CSPR)RECAP Scaffold Virtual screening

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CC BY + CC0

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