All Stories

  1. Substituted naphthalene reaction rates with peroxy-acid treatment: prediction of reactivity using PEST

    Article • SAR and QSAR in Environmental Research, March 2019, Taylor & Francis

    Curt M Breneman, Eyosias Ashenafi, Jeanne Shoulder

  2. Development of a Web-Enabled SVR-Based Machine Learning Platform and its Application on Modeling Transgene Expression Activity of Aminoglycoside-Derived Polycations

    Article • Combinatorial Chemistry & High Throughput Screening, March 2017, Bentham Science Publishers

    Curt M Breneman

  3. Discovery of antibiotics-derived polymers for gene delivery using combinatorial synthesis and cheminformatics modeling

    Article • Biomaterials, February 2014, Elsevier

    Curt M Breneman

  4. Computational strategies for polymer dielectrics design

    Article • Polymer, February 2014, Elsevier

    Curt M Breneman

  5. DR-Predictor: Incorporating Flexible Docking with Specialized Electronic Reactivity and Machine Learning Techniques to Predict CYP-Mediated Sites of Metabolism

    Article • Journal of Chemical Information and Computer Sciences, December 2013, American Chemical Society (ACS)

    Curt M Breneman

  6. Stalking the Materials Genome: A Data-Driven Approach to the Virtual Design of Nanostructured Polymers

    Article • Advanced Functional Materials, June 2013, Wiley

    Curt M Breneman

  7. New Group IV Chemical Motifs for Improved Dielectric Permittivity of Polyethylene

    Article • Journal of Chemical Information and Computer Sciences, April 2013, American Chemical Society (ACS)

    Curt M Breneman

  8. From Drug Discovery QSAR to Predictive Materials QSPR

    Article • January 2013, Elsevier

    Curt M Breneman

  9. RS-WebPredictor: a server for predicting CYP-mediated sites of metabolism on drug-like molecules

    Article • Bioinformatics, December 2012, Oxford University Press (OUP)

    Curt M Breneman

  10. Odor-Structure Relationship Studies of Tetralin and Indan Musks

    Article • Chemical Senses, July 2012, Oxford University Press (OUP)

    Curt M Breneman

  11. MQSPR modeling in materials informatics: a way to shorten design cycles?

    Article • Journal of Materials Science, June 2012, Springer Science + Business Media

    Curt M Breneman

  12. RS-Predictor Models Augmented with SMARTCyp Reactivities: Robust Metabolic Regioselectivity Predictions for Nine CYP Isozymes

    Article • Journal of Chemical Information and Computer Sciences, June 2012, American Chemical Society (ACS)

    Curt M Breneman

  13. Fast Bundle Algorithm for Multiple-Instance Learning

    Article • IEEE Transactions on Pattern Analysis and Machine Intelligence, June 2012, Institute of Electrical & Electronics Engineers (IEEE)

    Curt M Breneman

  14. Developing Best Practices for Descriptor-Based Property Prediction: Appropriate Matching of Datasets, Descriptors, Methods, and Expectations

    Article • March 2012, Wiley

    Curt M Breneman

  15. Development of Materials Informatics Tools and Infrastructure to Enable High Throughput Materials Design

    Article • MRS Proceedings, January 2012, Cambridge University Press

    Curt M Breneman

  16. Exploiting Domain Knowledge for Improved Quantitative High-Throughput Screening Curve Fitting

    Article • Journal of Chemical Information and Computer Sciences, November 2011, American Chemical Society (ACS)

    Curt M Breneman

  17. Molecular Descriptors for Biological Systems

    Article • November 2011, Wiley

    Curt M Breneman

  18. Modeling Choices for Virtual Screening Hit Identification

    Article • Molecular Informatics, August 2011, Wiley

    Curt M Breneman

  19. RS-Predictor: A New Tool for Predicting Sites of Cytochrome P450-Mediated Metabolism Applied to CYP 3A4

    Article • Journal of Chemical Information and Computer Sciences, July 2011, American Chemical Society (ACS)

    Curt M Breneman

  20. Study of the Effect of Interface Enthalpy on Nanocomposite Viscoelasticity

    Article • January 2011, Springer Science + Business Media

    Curt M Breneman

  21. ChemInform Abstract: Substituent Effects. Part 1. Methyl Derivatives

    Article • ChemInform, August 2010, Wiley

    Curt M Breneman

  22. SMARTCyp: A 2D Method for Prediction of Cytochrome P450-Mediated Drug Metabolism

    Article • ACS Medicinal Chemistry Letters, June 2010, American Chemical Society (ACS)

    Curt M Breneman

  23. PESDserv: a server for high-throughput comparison of protein binding site surfaces

    Article • Bioinformatics, June 2010, Oxford University Press (OUP)

    Curt M Breneman

  24. Binding Affinity Prediction with Property-Encoded Shape Distribution Signatures

    Article • Journal of Chemical Information and Computer Sciences, February 2010, American Chemical Society (ACS)

    Curt M Breneman

  25. Rapid Comparison of Protein Binding Site Surfaces with Property Encoded Shape Distributions

    Article • Journal of Chemical Information and Computer Sciences, December 2009, American Chemical Society (ACS)

    Curt M Breneman

  26. Evaluation of Chemically Selective Displacer Analogues for Protein Purification

    Article • Analytical Chemistry, August 2009, American Chemical Society (ACS)

    Curt M Breneman

  27. A novel method for predicting ligand regioselectivity to metabolism by the CYP3A4 enzyme

    Article • Chemistry Central Journal, June 2009, Springer Science + Business Media

    Curt M Breneman

  28. Multiple instance ranking

    Article • January 2008, ACM (Association for Computing Machinery)

    Curt M Breneman

  29. Prediction of pH-Dependent Chromatographic Behavior in Ion-Exchange Systems

    Article • Analytical Chemistry, December 2007, American Chemical Society (ACS)

    Curt M Breneman

  30. Data Fusion and Auto-fusion for Quantitative Structure-Activity Relationship (QSAR)

    Article • January 2007, Springer Science + Business Media

    Curt M Breneman

  31. Novel Applications of Kernel–Partial Least Squares to Modeling a Comprehensive Array of Properties for Drug Discovery

    Article • December 2006, Wiley

    Dr Sean Ekins, Curt M Breneman

  32. Chemometric Analysis of Ligand Receptor Complementarity:  Identifying Complementary Ligands Based on Receptor Information (CoLiBRI)

    Article • Journal of Chemical Information and Computer Sciences, March 2006, American Chemical Society (ACS)

    Curt M Breneman

  33. Wavelets in Chemistry and Cheminformatics

    Article • February 2006, Wiley

    Curt M Breneman

  34. Investigation of DNA-Binding Properties of an Aminoglycoside-Polyamine Library Using Quantitative Structure−Activity Relationship (QSAR) Models

    Article • Journal of Chemical Information and Computer Sciences, November 2005, American Chemical Society (ACS)

    Curt M Breneman

  35. Prediction of Protein Retention Times in Anion-Exchange Chromatography Systems Using Support Vector Regression

    Article • August 2005, American Chemical Society (ACS)

    Curt M Breneman

  36. Analysis of Odor Structure Relationships Using Electronic Van Der Waals Surface Property Descriptors and Genetic Algorithms

    Article • August 2005, American Chemical Society (ACS)

    Curt M Breneman

  37. A priori prediction of adsorption isotherm parameters and chromatographic behavior in ion-exchange systems

    Article • Proceedings of the National Academy of Sciences, August 2005, Proceedings of the National Academy of Sciences

    Curt M Breneman

  38. Predicting Protein-Ligand Binding Affinities Using Novel Geometrical Descriptors and Machine-Learning Methods.

    Article • ChemInform, June 2004, Wiley

    Curt M Breneman

  39. Parallel screening of selective and high-affinity displacers for proteins in ion-exchange systems

    Article • Journal of Chromatography A, April 2004, Elsevier

    Curt M Breneman

  40. Electronic van der Waals Surface Property Descriptors and Genetic Algorithms for Developing Structure—Activity Correlations in Olfactory Databases.

    Article • ChemInform, February 2004, Wiley

    Curt M Breneman

  41. Predicting Protein−Ligand Binding Affinities Using Novel Geometrical Descriptors and Machine-Learning Methods

    Article • Journal of Chemical Information and Computer Sciences, January 2004, American Chemical Society (ACS)

    Curt M Breneman

  42. Three-dimensional quantitative structure–activity relationship analyses of piperidine-based CCR5 receptor antagonists

    Article • Bioorganic & Medicinal Chemistry, January 2004, Elsevier

    Curt M Breneman

  43. Genetic Algorithms for Classification of Olfactory Stimulants

    Article • January 2004, Springer Science + Business Media

    Curt M Breneman

  44. Electronic van der Waals Surface Property Descriptors and Genetic Algorithms for Developing Structure−Activity Correlations in Olfactory Databases

    Article • Journal of Chemical Information and Computer Sciences, November 2003, American Chemical Society (ACS)

    Curt M Breneman

  45. Investigation of Mobile Phase Salt Type Effects on Protein Retention and Selectivity in Cation-Exchange Systems Using Quantitative Structure Retention Relationship Models

    Article • Langmuir, September 2003, American Chemical Society (ACS)

    Curt M Breneman

  46. A mass spectrometry study of tirapazamine and its metabolites: Insights into the mechanism of metabolic transformations and the characterization of reaction intermediates

    Article • Journal of the American Society for Mass Spectrometry, August 2003, American Chemical Society (ACS)

    Curt M Breneman

  47. Prediction of the Effect of Mobile-Phase Salt Type on Protein Retention and Selectivity in Anion Exchange Systems

    Article • Analytical Chemistry, July 2003, American Chemical Society (ACS)

    Curt M Breneman

  48. Transferable atom equivalent multicentered multipole expansion method

    Article • Journal of Computational Chemistry, February 2003, Wiley

    Curt M Breneman

  49. Prediction of Protein Retention Times in Anion-Exchange Chromatography Systems Using Support Vector Regression.

    Article • ChemInform, January 2003, Wiley

    Curt M Breneman

  50. Feature Selection Methods Based on Genetic Algorithms for in Silico Drug Design

    Article • January 2003, Elsevier

    Curt M Breneman

  51. Prediction of Protein Retention Times in Anion-Exchange Chromatography Systems Using Support Vector Regression

    Article • Journal of Chemical Information and Computer Sciences, November 2002, American Chemical Society (ACS)

    Curt M Breneman

  52. High-throughput screening and quantitative structure-efficacy relationship models of potential displacer molecules for ion-exchange systems

    Article • Biotechnology and Bioengineering, August 2002, Wiley

    Curt M Breneman

  53. Predictive quantitative structure retention relationship models for ion-exchange chromatography

    Article • Chromatographia, August 2002, Springer Science + Business Media

    Curt M Breneman

  54. Prediction of Protein Retention in Ion-Exchange Systems Using Molecular Descriptors Obtained from Crystal Structure

    Article • Analytical Chemistry, November 2001, American Chemical Society (ACS)

    Curt M Breneman

  55. Data strip mining for the virtual design of pharmaceuticals with neural networks

    Article • IEEE Transactions on Neural Networks, May 2000, Institute of Electrical & Electronics Engineers (IEEE)

    Curt M Breneman

  56. Regioselectivity of the Photochemical Addition of Ammonia, Phosphine, and Silane to Olefinic and Acetylenic Nitriles

    Article • Chemistry - A European Journal, June 1998, Wiley

    Curt M Breneman

  57. Regioselectivity of the Photochemical Addition of Ammonia, Phosphine, and Silane to Olefinic and Acetylenic Nitriles

    Article • Chemistry - A European Journal, June 1998, Wiley

    Curt M Breneman

  58. Comment on “The hyperpolarizability of trans-butadiene: A critical test case for quantum chemical models” [J. Chem. Phys. 106, 1827 (1997)]

    Article • The Journal of Chemical Physics, March 1998, American Institute of Physics

    Curt M Breneman

  59. Internal rotation in enaminonitriles: Investigation by dynamic NMR spectroscopy and molecular modeling

    Article • Structural Chemistry, February 1997, Springer Science + Business Media

    Curt M Breneman

  60. The rotational barrier of an enaminonitrile. Charge and energy redistribution during rotation about the C-N bond

    Article • Structural Chemistry, February 1997, Springer Science + Business Media

    Curt M Breneman

  61. QSPR analysis of HPLC column capacity factors for a set of high-energy materials using electronic van der waals surface property descriptors computed by transferable atom equivalent method

    Article • Journal of Computational Chemistry, January 1997, Wiley

    Curt M Breneman

  62. Electron density modeling of large systems using the transferable atom equivalent method

    Article • Computers & Chemistry, September 1995, Elsevier

    Curt M Breneman

  63. Modeling the Hydrogen Bond with Transferable Atom Equivalents

    Article • May 1994, American Chemical Society (ACS)

    Curt M Breneman

  64. Resonance interactions in acyclic systems. 3. Formamide internal rotation revisited. Charge and energy redistribution along the C-N bond rotational pathway

    Article • Journal of the American Chemical Society, January 1992, American Chemical Society (ACS)

    Curt M Breneman

  65. Analysis of the effect of electron correlation on charge density distributions

    Article • The Journal of Physical Chemistry, January 1992, American Chemical Society (ACS)

    Curt M Breneman

  66. The Response of Electrons to Structural Changes

    Article • Science, May 1991, American Association for the Advancement of Science

    Curt M Breneman

  67. Substituent effects. 1. Methyl derivatives

    Article • Journal of the American Chemical Society, November 1990, American Chemical Society (ACS)

    Curt M Breneman

  68. Origin of rotation and inversion barriers

    Article • Journal of the American Chemical Society, August 1990, American Chemical Society (ACS)

    Curt M Breneman

  69. Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis

    Article • Journal of Computational Chemistry, April 1990, Wiley

    Curt M Breneman

  70. Resonance interactions in acyclic systems. 1. Energies and charge distributions in allyl anions and related compounds

    Article • Journal of the American Chemical Society, January 1990, American Chemical Society (ACS)

    Curt M Breneman

  71. Azines. A theoretical study of .pi.-electron delocalization

    Article • Journal of the American Chemical Society, June 1989, American Chemical Society (ACS)

    Curt M Breneman

  72. Resonance interactions in acyclic systems

    Article • Pure and Applied Chemistry, January 1989, De Gruyter

    Curt M Breneman

  73. Further insight into lower order cuprate chemistry; On the use of CuBr·Me2S CuI to R2CuLi

    Article • Tetrahedron Letters, January 1986, Elsevier

    Curt M Breneman

  74. Chemical and spectroscopic studies on copper iodide derived organocuprates: new insight into the composition of Gilman's reagent

    Article • Journal of the American Chemical Society, May 1985, American Chemical Society (ACS)

    Curt M Breneman

  75. Ligand mixing in lower order organocuprates: synthetic, mechanistic, and structural implications

    Article • Tetrahedron Letters, January 1985, Elsevier

    Curt M Breneman

  76. QTAIM in Drug Discovery and Protein Modeling

    Article • Wiley

    Curt M Breneman

  77. Bagging neural network sensitivity analysis for feature reduction for in-silico drug design

    Article • Institute of Electrical & Electronics Engineers (IEEE)

    Curt M Breneman

  78. Strip mining for molecules

    Article • Institute of Electrical & Electronics Engineers (IEEE)

    Curt M Breneman

  79. A soft computing approach for the design of novel pharmaceuticals

    Article • Institute of Electrical & Electronics Engineers (IEEE)

    Curt M Breneman

  80. Feature selection for in-silico drug design using genetic algorithms and neural networks

    Article • Institute of Electrical & Electronics Engineers (IEEE)

    Curt M Breneman