Simplified Molecular Input Line Entry System‐Based Optimal Descriptors: Quantitative Structure–Activity Relationship Modeling Mutagenicity of Nitrated Polycyclic Aromatic Hydrocarbons

We developed a new QSAR model, based on the optimal descriptors, calculated with simplified molecular input line entry system. These descriptors are correlated with mutagenic potential for a training set and correlated with this end‐point for a test set. Statistical characteristics of the model are n = 28, r 2 = 0.902, q 2 = 0.892, s = 0.554, F = 240 (training set) and n = 20, r 2 = 0.853, q 2 = 0.823, s = 0.702, F = 105 (test set).

[1]  Jerzy Leszczynski,et al.  QSAR Modeling of Acute Toxicity for Nitrobenzene Derivatives Towards Rats: Comparative Analysis by MLRA and Optimal Descriptors , 2007 .

[2]  P. Khadikar,et al.  Mutagenicity of Nitrated Polycyclic Aromatic Hydrocarbons: A QSAR Investigation , 2008, Chemical biology & drug design.

[3]  Andrey A. Toropov,et al.  QSPR modeling mineral crystal lattice energy by optimal descriptors of the graph of atomic orbitals , 2006 .

[4]  E. Castro,et al.  QSAR Modeling ANTI-HIV-1 Activities by Optimization of Correlation Weights of Local Graph Invariants , 2004 .

[5]  Maykel Pérez González,et al.  A topological sub-structural approach to the mutagenic activity in dental monomers. 3. Heterogeneous set of compounds , 2005 .

[6]  Lothar Erdinger,et al.  Transformation of mutagenic aromatic amines into non-mutagenic species by alkyl substituents. Part II: alkylation far away from the amino function. , 2002, Mutation research.

[7]  Linda E Fransson,et al.  The role of steric effects in the direct mutagenicity of N-acyloxy-N-alkoxyamides. , 2006, Mutation research.

[8]  Jerzy Leszczynski,et al.  QSAR modeling of acute toxicity by balance of correlations. , 2008, Bioorganic & medicinal chemistry.

[9]  A. Marques,et al.  QSAR study of inibition by coumarins of IQ induced mutation in S. typhimurium TA98 , 2005 .

[10]  L. Erdinger,et al.  Transformation of mutagenic aromatic amines into non-mutagenic species by alkyl substituents. Part I. Alkylation ortho to the amino function. , 2001, Mutation research.

[11]  Paola Gramatica,et al.  Quantitative structure-activity relationship modeling of polycyclic aromatic hydrocarbon mutagenicity by classification methods based on holistic theoretical molecular descriptors. , 2007, Ecotoxicology and environmental safety.

[12]  Andrey A. Toropov,et al.  QSAR Modeling of Peripheral Versus Central Benzodiazepine Receptor Binding Affinity of 2‐Phenylimidazo[1,2‐a]pyridineacetamides using Optimal Descriptors Calculated with SMILES , 2007 .

[13]  J. Topliss,et al.  Chance factors in studies of quantitative structure-activity relationships. , 1979, Journal of medicinal chemistry.

[14]  E. Benfenati,et al.  Optimisation of correlation weights of SMILES invariants for modelling oral quail toxicity. , 2007, European journal of medicinal chemistry.

[15]  Maykel Pérez González,et al.  A topological sub-structural approach to the mutagenic activity in dental monomers. 2. Cycloaliphatic epoxides , 2004 .

[16]  Jerzy Leszczynski,et al.  Multiple Linear Regression Analysis and Optimal Descriptors: Predicting the Cholesteryl Ester Transfer Protein Inhibition Activity , 2008 .

[17]  Andrey A. Toropov,et al.  Prediction of Aquatic Toxicity: Use of Optimization of Correlation Weights of Local Graph Invariants , 2003, J. Chem. Inf. Comput. Sci..