Monte Carlo method for predicting of cardiac toxicity: hERG blocker compounds.

[1]  Andrey A Toropov,et al.  Quasi-SMILES and nano-QFAR: united model for mutagenicity of fullerene and MWCNT under different conditions. , 2015, Chemosphere.

[2]  Bruno O Villoutreix,et al.  Computational investigations of hERG channel blockers: New insights and current predictive models. , 2015, Advanced drug delivery reviews.

[3]  Andrey A Toropov,et al.  Quasi-QSAR for mutagenic potential of multi-walled carbon-nanotubes. , 2015, Chemosphere.

[4]  Jerzy Leszczynski,et al.  QSAR model as a random event: A case of rat toxicity. , 2015, Bioorganic & medicinal chemistry.

[5]  Michael Houghton,et al.  A human ether-á-go-go-related (hERG) ion channel atomistic model generated by long supercomputer molecular dynamics simulations and its use in predicting drug cardiotoxicity. , 2014, Toxicology letters.

[6]  Andrey A Toropov,et al.  Optimal descriptor as a translator of eclectic data into endpoint prediction: mutagenicity of fullerene as a mathematical function of conditions. , 2014, Chemosphere.

[7]  Andrey A Toropov,et al.  Optimal descriptor as a translator of eclectic information into the prediction of membrane damage by means of various TiO(2) nanoparticles. , 2013, Chemosphere.

[8]  Jerzy Leszczynski,et al.  QSAR as a random event: modeling of nanoparticles uptake in PaCa2 cancer cells. , 2013, Chemosphere.

[9]  Cheol‐Hee Kim,et al.  Predicted drug-induced bradycardia related cardio toxicity using a zebrafish in vivo model is highly correlated with results from in vitro tests. , 2013, Toxicology letters.

[10]  Jerzy Leszczynski,et al.  CORAL: QSPR model of water solubility based on local and global SMILES attributes. , 2013, Chemosphere.

[11]  Jerzy Leszczynski,et al.  Novel application of the CORAL software to model cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli. , 2012, Chemosphere.

[12]  Yadong Chen,et al.  Predicting the potency of hERG K+ channel inhibition by combining 3D-QSAR pharmacophore and 2D-QSAR models , 2012, Journal of Molecular Modeling.

[13]  Lu Chen,et al.  A Critical Assessment of Combined Ligand- and Structure-Based Approaches to hERG Channel Blocker Modeling , 2011, J. Chem. Inf. Model..

[14]  Srikanta Sen,et al.  Predicting hERG activities of compounds from their 3D structures: development and evaluation of a global descriptors based QSAR model. , 2011, European journal of medicinal chemistry.

[15]  Ferran Sanz,et al.  A Multiscale Simulation System for the Prediction of Drug-Induced Cardiotoxicity , 2011, J. Chem. Inf. Model..

[16]  M. Sanguinetti,et al.  SYMPOSIUM REVIEW: Revealing the structural basis of action of hERG potassium channel activators and blockers , 2010, The Journal of physiology.

[17]  E. Matthews,et al.  Prediction of drug-related cardiac adverse effects in humans--B: use of QSAR programs for early detection of drug-induced cardiac toxicities. , 2010, Regulatory toxicology and pharmacology : RTP.

[18]  Gábor Csányi,et al.  Gaussian Processes: A Method for Automatic QSAR Modeling of ADME Properties , 2007, J. Chem. Inf. Model..

[19]  Dimitris K Agrafiotis,et al.  A QSAR Model of hERG Binding Using a Large, Diverse, and Internally Consistent Training Set , 2006, Chemical biology & drug design.

[20]  Gabriele Cruciani,et al.  Predictive models for hERG potassium channel blockers. , 2005, Bioorganic & medicinal chemistry letters.

[21]  David Weininger,et al.  SMILES, 3. DEPICT. Graphical depiction of chemical structures , 1990, J. Chem. Inf. Comput. Sci..

[22]  David Weininger,et al.  SMILES. 2. Algorithm for generation of unique SMILES notation , 1989, J. Chem. Inf. Comput. Sci..

[23]  David Weininger,et al.  SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules , 1988, J. Chem. Inf. Comput. Sci..