Some case studies on application of “rm2” metrics for judging quality of quantitative structure-activity relationship predictions: Emphasis on scaling of response data

Introduction of rm2(rank) metric incorporating rank-order predictions as an additional tool for validation of QSAR/QSPR models

(2012) Kunal Roy et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

3D-QSAR and Docking Studies of 4-morpholinopyrrolopyrimidine Derivatives as Potent mTOR Inhibitors

(2012) Shao-Teng Wang et al.   Letters in Drug Design & Discovery

On the Use of the Metric rm 2 as an Effective Tool for Validation of QSAR Models in Computational Drug Design and Predictive Toxicology

(2012) K. Roy et al.   MINI-REVIEWS IN MEDICINAL CHEMISTRY

Further exploring rm2 metrics for validation of QSPR models

(2011) Probir Kumar Ojha et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

On Various Metrics Used for Validation of Predictive QSAR Models with Applications in Virtual Screening and Focused Library Design

(2011) Kunal Roy et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Comparative Studies on Some Metrics for External Validation of QSPR Models

(2011) Kunal Roy et al.   Journal of Chemical Information and Modeling

QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles

(2011) Partha Pratim Roy et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Evaluation of model predictive ability by external validation techniques

(2010) Viviana Consonni et al.   JOURNAL OF CHEMOMETRICS

Nonlinear Genetic-Based Models for Prediction of Flow Number of Asphalt Mixtures

(2010) Amir Hossein Gandomi et al.   JOURNAL OF MATERIALS IN CIVIL ENGINEERING

Insights into subtype selectivity of opioid agonists by ligand-based and structure-based methods

(2010) Jianxin Cheng et al.   JOURNAL OF MOLECULAR MODELING

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

On further application of r m2 as a metric for validation of QSAR models

(2009) Indrani Mitra et al.   JOURNAL OF CHEMOMETRICS

MIA-QSAR modelling of activities of a series of AZT analogues: bi- and multilinear PLS regression

(2009) Mohammad Goodarzi et al.   MOLECULAR SIMULATION

On Two Novel Parameters for Validation of Predictive QSAR Models

(2009) Partha Pratim Roy et al.   MOLECULES

Exploring 2D and 3D QSARs of 2,4-Diphenyl-1,3-oxazolines for Ovicidal Activity AgainstTetranychus urticae

(2009) Kunal Roy et al.   Quantitative structure-activity relationships & combinatorial science

QSPR modeling for enthalpies of formation of organometallic compounds by means of SMILES-based optimal descriptors

(2008) A.A. Toropov et al.   CHEMICAL PHYSICS LETTERS

External Validation and Prediction Employing the Predictive Squared Correlation Coefficient  Test Set Activity Mean vs Training Set Activity Mean

(2008) Gerrit Schüürmann et al.   Journal of Chemical Information and Modeling

Exploring the impact of size of training sets for the development of predictive QSAR models

(2007) Partha Pratim Roy et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

On Some Aspects of Variable Selection for Partial Least Squares Regression Models

(2007) Partha Pratim Roy et al.   Quantitative structure-activity relationships & combinatorial science