The doi above is for this specific version of this dataset, which is currently the latest. Newer versions may be published in the future. For a link that will always point to the latest version, please use
doi: 10.4121/19618068

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 2. 4TU.ResearchData. dataset. https://doi.org/10.4121/19618068.v2

Dataset

x choose version: version 1 - 2022-04-20

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

clustering algorithms, Experimental Validation Studies, machine Learning Predictions

CC BY 4.0

RefWorks, BibTeX, Reference Manager, Endnote, DataCite, NLM, DC, CFF

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"

• 2022-04-20 first online

• 2022-09-12 published, posted

4TU.ResearchData

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

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

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

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