On the use of the metric rm2 as an effective tool for validation of QSAR models in computational drug design and predictive toxicology

Mini-Reviews in Medicinal Chemistry

Volumn 12, Issue 6, 2012, Pages 491-504

  Roy, K ^a   Mitra, I ^a  

^a JADAVPUR UNIVERSITY   (India)

Author keywords

External validation; Internal validation; QSAR

Indexed keywords

COMPARATIVE MOLECULAR FIELD ANALYSIS; DRUG DESIGN; ECOTOXICITY; EXTERNAL VALIDITY; GENETIC ALGORITHM; INTERNAL VALIDITY; MATHEMATICAL MODEL; MOLECULAR DOCKING; MULTIPLE LINEAR REGRESSION ANALYSIS; PHARMACOPHORE; PREDICTIVE VALIDITY; PREDICTIVE VALUE; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM MECHANICS; REVIEW; STATISTICAL SIGNIFICANCE; TOXICOLOGY; VALIDATION STUDY; ARTICLE; LIMIT OF DETECTION; THEORETICAL MODEL;

LIMIT OF DETECTION; MODELS, THEORETICAL; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; TOXICOLOGY;

EID: 84861172684     PISSN: 13895575     EISSN: 18755607     Source Type: Journal    
DOI: 10.2174/138955712800493861     Document Type: Review

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122. Zandi-Atashbar, N.; Hemmateenejad, B.; Akhond, M. Determination of amylose in Iranian rice by multivariate calibration of the surface plasmon resonance spectra of silver nanoparticles. Analyst, 2011, 136, 1760-1766.
123. Toropov, A.A.; Toropova, A.P.; Lombardo, A.; Roncaglioni, A.; Benfenati, E.; Gini, G. CORAL: Building up the model for bioconcentration factor and defining it's applicability domain. Eur. J. Med. Chem., 2011, 46, 1400-1403.
124. Gandomi, A. H.; Alavi, A. H.; Mirzahosseini M. R.; Nejad, F. M. Nonlinear genetic-based models for prediction of flow number of asphalt mixtures. J. Mater. Civil Eng., 2011, 23, 248-263.
125. Pouretedal H.R.; Keshavarz, M.H. Prediction of toxicity of nitroaromatic compounds through their molecular structures. J. Iran. Chem. Soc., 2011, 8, 78-89.
126. Benfenati, E.; Toropov, A.A.; Toropova, A.P.; Manganaro, A.; Gonella Diaza, R. CORAL software: QSAR for anticancer agents. Chem. Biol. Drug Des., 2011, 77, 471-476.
127. Hao, M.; Li, Y.; Wang, Y.; Zhang, S. Prediction of P2Y12 antagonists using a novel genetic algorithm-support vector machine coupled approach. Analytica. Chimica. Acta., 2011, 690, 53-63.
128. Basu, A.; Sinha, B.N.; Saiko, P.; Graser, G.; Szekeres, T. NHydroxy-N'-aminoguanidines as anti-cancer lead molecule: QSAR, synthesis and biological evaluation. Bioorg. Med. Chem. Lett., 2011, 21, 3324-3328.
129. Pissurlenkar, R.R.S.; Khedkar, V.M.; Iyer, R.P.; Coutinho, E.C. Ensemble QSAR: A QSAR method based on conformational ensembles and metric descriptors, J. Comput. Chem., 2011, 32, 2204-2218.
130. Roy, P.P.; Kovarich, S.; Gramatica, P. QSAR Model Reproducibility and Applicability: A Case Study of Rate Constants of Hydroxyl Radical Reaction Models Applied to Polybrominated Diphenyl Ethers and (benzo-) triazoles. J. Comput. Chem., 2011, 32, 2386-2396.
131. Jalali-Heravi, M.; Ebrahimi-Najafabadi, H. Modeling of retention behaviors of most frequent components of essential oils in polar and non-polar stationary phases. J. Sep. Sci. 2011, 34, 1538-1546.
132. Wang, S.T.; Ai, Y.; Tang, C.; Song, F.J.; Sun, P.H. 3D-QSAR and docking studies of 4-morpholinopyrrolopyrimidine derivatives as potent mTOR inhibitors. Lett. Drug Des. Dicov., 2011, 8, 339-354.
133. Zhang, H.X.; Li, Y.; Wang, X.; Wang, Y.H. Probing the structural requirements of A-type Aurora kinase inhibitors using 3D-QSAR and molecular docking analysis. J. Mol. Model., 2012, 18, 1107-1122.
134. Sharma, B.K.; Singh, P.; Pilania, P.; Shekhawat M.; Prabhakar, Y.S. QSAR of 2-(4-methylsulphonylphenyl)pyrimidine derivatives as cyclooxygenase-2 inhibitors: simple structural fragments as potential modulators of activity. J Enzym. Inhib. Med. Chem., 2012, 27, 249-260.
135. Ojha, P.K.; Roy, K. Exploring QSAR, pharmacophore mapping and docking studies and virtual library generation for cycloguanil derivatives as PfDHFR-TS inhibitors. Med. Chem., 2011, 7, 173-199.
136. Roy, K.; Das, R.N. On some novel extended topochemical atom (ETA) parameters for effective encoding of chemical information and modelling of fundamental physicochemical properties. SAR QSAR Environ. Res., 2011, 22, 451-472.
137. Kar, S.; Roy, K. Development and validation of a robust QSAR model for prediction of carcinogenicity of drugs. Indian J. Biochem. Biophysics., 2011, 48, 111-122.
138. Mitra, I.; Saha, A; Roy K, Chemometric QSAR modeling and in silico design of antioxidant NO donor phenols. Sci. Pharm. 2011, 79, 31-57.
139. Mitra, I.; Saha, A; Roy K, QSPR of antioxidant phenolic compounds using quantum chemical descriptors. Mol. Simul., 2011, 37, 394-413.
140. Ojha, P.K.; Mitra, I.; Das, R.N.; Roy, K. Further exploring rm 2 metrics for validation of QSPR models. Chemom. Intell. Lab. Syst., 2011, 107, 194-205