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nuclearsizecheminformatics's Introduction

NuclearSizeCheminformatics

Cheminformatics analysis of targets hit in the Rizzotto et.al. Nuclear size paper Currently incomplete, awaiting submission/acceptance for release of data and full code.

Python programs starting with:

01_

Are used in generation of dictionaries stored in JSON objects, and populated by querying the ChEMBL webresource.

02_

Are used to profile the number of times a target was hit by NSR/NSW compounds.

03_

Are used to profile global NSR/NSW compounds active in all cell lines.

04_

Are used to profile nuclear size increasers and decreasers.

05_gen_unique_by_cellline.py

Is used to profile uniquely affected targets by cell line.

06_how_many_cpds_with_activities_at_our_cutoff.py

Is used to query the sqllite version of ChEMBL27 and determine how many compounds are active against all targets at our activity cutoff levels

07_

Are used to investigate protein to compound and compound to target mappings

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