/KNN-Applicability-Domain

Python implementation of the paper "Defining a novel k-nearest neighbours approach to assess the applicability domain of a QSAR model for reliable predictions".

Primary LanguagePython

KNN-Applicability-Domain

Python implementation of the paper "Defining a novel k-nearest neighbours approach to assess the applicability domain of a QSAR model for reliable predictions".

Reference

Sahigara, F., Ballabio, D., Todeschini, R., & Consonni, V. (2013). Defining a novel k-nearest neighbours approach to assess the applicability domain of a QSAR model for reliable predictions. J Cheminform, 5: 27. DOI: 10.1186/1758-2946-5-27, PMCID: PMC3679843, PMID: 23721648