Acinetobacer baumannii Enamine REAL screening

Screening the Enamine REAL database against a series of Acinetobacter baumannii activity prediction models

Background

Data collection

Data consists of Acinetobacter baumannii screening data collected from ChEMBL, Co-ADD and Spark. Datasets are binarized (i.e. active/inactive). We have used the following repositories to collect these datasets:

• chembl-binary-tasks: Datasets collected from ChEMBL.
• coadd-binary-tasks: Datasets extracted from Co-ADD and Spark (note that Spark is available through the Co-ADD web portal)

In-house training procedure

Other models and screening tools

Prediction pipeline

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