These are the files needed to reproduce the conclusions for the manuscript "Proteochemometric modeling identifies chemically diverse norepinephrine transporter inhibitors"
The computational part of the study was performed in Pipeline Pilot (Version 18), and the used protocols are found in the 'Protocols' folder

'Dataset' contains the training data used for the final model, as well as the descriptors.
'NET Model' contains the 22,206 compounds higher than a predicted affinity of -log(7) or <100 nM.

These files can be used in the provided .XML protocols.
The full 600M predictions can be shared upon request.

Brandon J. Bongers, 2022, LACDR (b.j.bongers@lacdr.leidenuniv.nl)
Corresponding Author for the manuscript: Gerard JP van Westen (gerard@lacdr.leidenuniv.nl)