2024
DOI: 10.26434/chemrxiv-2024-m9989
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QSPRpred: a Flexible Open-Source Quantitative Structure-Property Relationship Modelling Tool

Helle W. van den Maagdenberg,
Martin Šícho,
David Alencar Araripe
et al.

Abstract: Building reliable and robust quantitative structure-property relationship (QSPR) models is a challenging task. First, the experimental data needs to be obtained, analyzed and curated. Second, the number of available methods is continuously growing and evaluating different algorithms and methodologies can be arduous. Finally, the last hurdle that researchers face is to ensure the reproducibility of their models and facilitate their transferability into practice. In this work, we introduce QSPRpred, a toolkit fo… Show more

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