CPSign is a complete package for cheminformatics modeling, including descriptor calculation and machine learning with conformal prediction for producing valid prediction intervals on a per-compound basis. If you use CPSign please cite:
Arvidsson McShane S, Norinder U, Alvarsson J, Ahlberg E, Carlsson L, and Spjuth O.
CPSign - Conformal Prediction for Cheminformatics Modeling
bioRxiv. 2023.11.21.568108 (2023). DOI: 10.1101/2023.11.21.568108
Download a CPSign release from GitHub. CPSign is open source but commercial use requires a license, contact firstname.lastname@example.org to discuss licensing options. CPSign is trusted by companies such as AstraZeneca, Phenaros, and Prosilico.
Aros Bio AB is a Swedish spin-off from Uppsala University and the Pharmaceutical Bioinformatics research group.