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Proteochemometric modeling identifies chemically diverse norepinephrine transporter inhibitors - Protocol Files

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posted on 2022-04-20, 13:17 authored by Brandon J. BongersBrandon J. Bongers, Hubert J. Sijben, Peter Hartog, Andrey Tarnovskiy, Laura Heitman, Adriaan P. IJzerman, Gerard van WestenGerard van Westen

This repository contains the Pipeline Pilot protocols and aggregated ChEMBL dataset, as described in the manuscript "Proteochemometric modeling identifies chemically diverse norepinephrine transporter inhibitors"

Funding

Research empowerment on solute carriers (ReSOLUTE)

European Commission

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References

Publisher

4TU.ResearchData

Format

Zipped files containing xml Pipeline Pilot files and sd.gz files

Organizations

Leiden Academic Centre for Drug Research (LACDR), The Netherlands Leiden University, The Netherlands Oncode Institute, Leiden, The Netherlands Enamine Ltd., Kyiv, Ukraine

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Keywords

machine Learning Predictionsclustering algorithmsExperimental Validation StudiesCollection: Proteochemometric modeling identifies chemically diverse norepinephrine transporter inhibitors

Licence

CC BY 4.0

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