CORAL: QSPR model of water solubility based on local and global SMILES attributes.
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Jerzy Leszczynski | Emilio Benfenati | Giuseppina Gini | Danuta Leszczynska | Andrey A Toropov | Alla P Toropova
[1] I. Gutman,et al. Relation between second and third geometric–arithmetic indices of trees , 2011 .
[2] P. Roy,et al. Exploring the impact of size of training sets for the development of predictive QSAR models , 2008 .
[3] Ruifeng Liu,et al. Development of Quantitative Structure—Property Relationship Models for Early ADME Evaluation in Drug Discovery. Part 2. Blood‐Brain Barrier Penetration. , 2002 .
[4] Jerzy Leszczynski,et al. CORAL: QSPR models for solubility of [C60] and [C70] fullerene derivatives , 2011, Molecular Diversity.
[5] E. Castro,et al. Qsar Carcinogenic Study of Methylated Polycyclic Aromatic Hydrocarbons Based on Topological Descriptors Derived from Distance Matrices and Correlation Weights of Local Graph Invariants , 2001 .
[6] Tomasz Puzyn,et al. Global versus local QSPR models for persistent organic pollutants: balancing between predictivity and economy , 2011 .
[7] Ruifeng Liu,et al. Development of Quantitative Structure-Property Relationship Models for Early ADME Evaluation in Drug Discovery. 1. Aqueous Solubility , 2001, J. Chem. Inf. Comput. Sci..
[8] Eduardo A. Castro,et al. QSAR on aryl-piperazine derivatives with activity on malaria , 2012 .
[9] Eduardo A. Castro,et al. QSAR treatment on a new class of triphenylmethyl-containing compounds as potent anticancer agents , 2011 .
[10] Paola Gramatica,et al. Prediction of aqueous solubility, vapor pressure and critical micelle concentration for aquatic partitioning of perfluorinated chemicals. , 2011, Environmental science & technology.
[11] Alan Talevi,et al. New QSPR study for the prediction of aqueous solubility of drug-like compounds. , 2008, Bioorganic & medicinal chemistry.
[12] Pablo R Duchowicz,et al. A comparative QSAR on 1,2,5-thiadiazolidin-3-one 1,1-dioxide compounds as selective inhibitors of human serine proteinases. , 2011, Journal of molecular graphics & modelling.
[13] Igor V. Tetko,et al. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices , 2001, J. Chem. Inf. Comput. Sci..
[14] Jarmo Huuskonen,et al. Estimation of Aqueous Solubility for a Diverse Set of Organic Compounds Based on Molecular Topology , 2000, J. Chem. Inf. Comput. Sci..
[15] E. Benfenati,et al. QSAR modelling of carcinogenicity by balance of correlations , 2009, Molecular Diversity.
[16] G Melagraki,et al. Ligand and structure based virtual screening strategies for hit-finding and optimization of hepatitis C virus (HCV) inhibitors. , 2011, Current medicinal chemistry.
[17] BioChem Press,et al. QSPR with TAU Indices: Water Solubility of Diverse Functional Acyclic Compounds # , 2003 .
[18] Johann Gasteiger,et al. Prediction of Aqueous Solubility of Organic Compounds Based on a 3D Structure Representation , 2003, J. Chem. Inf. Comput. Sci..
[19] David Weininger,et al. SMILES, 3. DEPICT. Graphical depiction of chemical structures , 1990, J. Chem. Inf. Comput. Sci..
[20] Emilio Benfenati,et al. Analysis of the co-evolutions of correlations as a tool for QSAR-modeling of carcinogenicity: an unexpected good prediction based on a model that seems untrustworthy , 2010 .
[21] Emilio Benfenati,et al. Co-evolutions of correlations for QSAR of toxicity of organometallic and inorganic substances: An unexpected good prediction based on a model that seems untrustworthy , 2011 .
[22] Eduardo A. Castro,et al. QSAR Study and Molecular Design of Open-Chain Enaminones as Anticonvulsant Agents , 2011, International journal of molecular sciences.
[23] BioChem Press,et al. QSAR Modeling of Mutagenicity Based on Graphs of Atomic Orbitals , 2002 .
[24] E. Castro,et al. QSPR Modeling of Lipophilicity by Means of Correlation Weights of Local Graph Invariants , 2003 .
[25] A. Balaban,et al. Comparative QSAR , 2022 .
[26] Andrey A. Toropov,et al. Modeling of lipophilicity by means of correlation weighting of local graph invariants , 2001 .
[27] Giuseppina C. Gini,et al. CORAL: Quantitative structure–activity relationship models for estimating toxicity of organic compounds in rats , 2011, J. Comput. Chem..
[28] K. Roy,et al. Further exploring rm2 metrics for validation of QSPR models , 2011 .