QSPRpred: a Flexible Open-Source Quantitative Structure-Property Relationship Modelling Tool.

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 for analysis of bioactivity data sets and QSPR modelling, which attempts to address the aforementioned challenges. QSPRpred's modular Python API enables users to intuitively describe different parts of a modelling workflow using a plethora of pre-implemented components, but also integra

SUBMITTER: van den Maagdenberg HW 

PROVIDER: S-EPMC11566221 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature