title: The rm2 metrics and regression through origin approach: reliable and useful validation tools for predictive QSAR models (Commentary on 'Is regression through origin useful in external validation of QSAR models?').
abstract: Quantitative structure-activity relationship (QSAR) is an in silico technique which can be used in drug discovery, environmental fate modeling, property and toxicity prediction of chemical entities and regulatory toxicology. The predictive potential of a QSAR model is judged from various validation metrics in order to evaluate how well it is capable to predict endpoint values of new untested compounds. The rm2 group of metrics is one of the stringent validation metrics currently used by the QSAR fraternity in different reports. We scrutinized a recently published paper which raised an issue that the constructed criteria based on regression through origin (RTO) are not optimal and there is a significant difference in the rm2 metrics values computed from different statistical software packages. According to our point of view, the conclusion drawn in this paper appears to be misleading. Any inconsistency in the software algorithms has nothing to do with the calculation of rm2 metrics, as such computation is not limited by the use of any specific software, rather it depends only on fundamental mathematical formulae that are well established. However, it is a concern to the QSAR users that Excel and SPSS can return different results for the metrics using the RTO method. Thus, a proper validation of the software tool is required before its use for computation of any validation metric.
authors.affiliation: Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700032, India; Manchester Institute of Biotechnology, University of Manchester, Manchester M1 7DN, United Kingdom. Electronic address: kunalroy_in@yahoo.com.
authors.forename: Kunal
authors.initials: K
authors.lastname: Roy
authors.affiliation: Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700032, India.
authors.forename: Supratik
authors.initials: S
authors.lastname: Kar
mesh_terms: D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship
keywords: External validation; QSAR; Regression through origin; r(m)(2) Metrics