Brandon J. Bongers; Hubert J. Sijben; Peter Hartog; Andrey Tarnovskiy; Heitman, Laura et. al. (2022): Proteochemometric modeling identifies chemically diverse norepinephrine transporter inhibitors - Protocol Files. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/19618068.v1

Version 2 - 2022-09-12 (latest)

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Categories

• Artificial Intelligence and Image Processing
• Medicinal and Biomolecular Chemistry
• Theoretical and Computational Chemistry

Keywords

clustering algorithms Experimental Validation Studies machine Learning Predictions

Licence

CC BY 4.0

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by Brandon J. Bongers , Hubert J. Sijben , Peter Hartog, Andrey Tarnovskiy, Laura Heitman , Adriaan P. IJzerman, Gerard 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"

History

• 2022-04-20 first online, published, posted

Publisher

4TU.ResearchData

Format

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

References

• https://github.com/BrandonFlux/NET-VirtualScreening

Funding

• Research empowerment on solute carriers (ReSOLUTE) (grant code 777372) [more info...] European Commission

Organizations

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