Centre for Molecular Design (CMD)

Publications: Papers 1993-1999

1999

  • L. J. Adams, T. C. Jenkins, L. Banting and D. E. Thurston
    Molecular modelling of a sequence-specific DNA-binding agent based on the pyrrolo[2,1-c][1,4]benzodiazepines
    Pharmacy and Pharmacology Communications, 5, 555-560, 1999.

  • R. Benigni, L. Passerini, D. J. Livingstone, M. A. Johnson and A. Giuliani
    Infrared spectra information and their correlation with QSAR descriptors
    Journal of Chemical Information and Computer Sciences, 39, 558-562, 1999,

  • J. Delany, J. Bradshaw, M. Ford, M. Lipkin, F. Lippi, D. Salt and R. Sayle
    Mixed text and structure searching of chemical databases
    Abstracts of papers of the American Chemical Society, 217, 36, 1999.

  • D. T. Manallack and D. J. Livingstone
    Neural networks in drug discovery: have they lived up to their promise?
    European Journal of Medicinal Chemistry, 34, 195-208, 1999.

  • I. V. Tetko, T. I. Aksenova, A. A. Patiokha, A. E. P. Villa, W. J. Welsh, W. L. Zielinski and D. J. Livingstone
    Pharmaceutrical fingerprinting in phase space. 2. Pattern recognition.
    Analytical Chemistry, 71, 2431-2439, 1999.

  • S. C. Wilson, P. W. Howard, S. M. Forrow, J. A. Hartley, L. J. Adams, T. C. Jenkins, L. R. Kelland and D. E. Thurston
    Design, synthesis and evaluation of a novel sequence-selective epoxide-containing DNA cross-linking agent based on the pyrrolo[2,1-c][1,4]benzodiazepines system
    Journal of Medicinal Chemistry, 42, 4028-4041, 1999.

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1998

  • L. J. Adams
    Molecular modelling studies on the pyrrolo[2,1-c][1,4]benzodiazepines
    PhD Thesis, University of Portsmouth, 1998.

  • C. Crane-Robinson, C. M. Read, P. D. Cary, P. C. Driscoll, A. I. Dragan and P. L. Privalov
    The energetics of HMG box interactions with DNA. Thermodynamic description of the box from mouse Sox-5
    Journal of Molecular Biology, 281, 705-717, 1998.

  • D. Glennon, P. A. Cox, R. T. Nevell, T. G. Nevell, J. R. Smith, J. Tsibouklis and R. J. Ewen
    Molecular organisation in structural PVDF
    Journal of Materials Science, 33, 3511-3517, 1998.

  • V. V. Kovalishyn, I. V. Tetko, A. I. Luik, V. V. Kholodovych, A. E. P. Villa and D. J. Livingstone
    Neural Network studies. 3. Variable selection in the cascade-correlation learning architecture
    Journal of Chemical Information and Computer Sciences, 38, 651-659, 1998.

  • M. L. Mokeba, D. W. Salt, B. E. Lee and M. G. Ford
    Computer modelling of the meteorological and spraying parameters that influence the aerial dispersion of agrochemical sprays
    International Journal of Biometeorology, 41, 194-199, 1998.

  • D. C. Whitley
    Van der Waals surface graphs and molecular shape
    Journal of Mathematical Chemistry, 23, 377-397, 1998.

  • D. C. Whitley
    Van der Waals surface graphs and the shape of small rings
    Journal of Chemical Information and Computer Sciences, 38, 906-914, 1998.

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1997

  • R. E. Boyett, A. P. Stevens, M. G. Ford and P. A. Cox
    Structure descriptors for organic templates employed in zeolite synthesis
    Studies in Surface Science and Catalysis, 105, 117-124, 1997.

  • P. A. Cox
    Materials made to order
    Chemistry in Britain, 33, 44-46, 1997.

  • P. A. Cox, J. L. Casci and A. P. Stevens
    Molecular modelling of templated zeolite synthesis
    Faraday Discussions, 106, 473-487, 1997.

  • A. P. Ferguson, T. Heritage, P. Jonathon, S. E. Pack, L. Phillips, J. Rogan and P. J. Snaith
    EVA: A new theoretically based molecular descriptor for use in QSAR/QSPR analysis
    Journal of Computer Aided Molecular Design, 11, 143-152, 1997.

  • M. Lipkin, D. Salt, and W. Wynn
    Multiple Field Alignment of Flexible Molecules
    In Computer-assisted Lead Finding and Optimisation, H. van de Waterbeemd, B. Testa and G. Folkers (Eds.), Wiley-VCH, Weinheim. pp. 435-442, 1997.

  • D. J. Livingstone, D. T. Manallack and I. V. Tetko
    Data modelling with neural networks: advantages and limitations
    Journal of Computer Aided Molecular Design, 11, 135-142, 1997.

  • M. L. Mokeba, D. W. Salt, B. E. Lee and M. G. Ford
    Simulating the dynamics of spray droplets in the atmosphere using ballistic and random-walk models combined
    Journal of wind engineering and industrial aerodynamics, 67-8, 923-933, 1997.

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1996

  • R. E. Boyett, A. P. Stevens, M. G. Ford and P. A. Cox
    A Quantitative Shape-Analysis of organic templates employed in zeolites synthesis
    Zeolites, 17, 508-512, 1996.

  • R. E. Boyett, A. P. Stevens, M. G. Ford and P. A. Cox
    Structure descriptor for organic templates employed in zeolite synthesis
    In Progress in zeolites and microporous materials, H. Chon, S.-K. Ihm and Y. S. Uh (Eds.), Elsevier Science BV, Amsterdam, p. 117, 1996.

  • D.J. Livingstone
    Structure-Property Correlations in Molecular Design
    In Structure-Property Correlations in Drug Research, H. van de Waterbeemd (Ed.)
    R.G. Landes, Austin, USA, pp. 81-110, 1996.

  • D. J. Livingstone and M. G. Ford
    Artificial neural networks as an alternative to statistics
    In Bioactive compounds design: possibilities for industrial use, M. G. Ford, R. Greenwood, G. T. Brooks and R. Franke (Eds.), Bios Science Publishers, Oxford, pp. 99-107, 1996.

  • D. J. Livingstone and M. R. Saunders
    Electronic Structure Calculations in Quantitative Structure Property Relationships
    In Advances in Quantitative Structure Property Relationships, Volume 1, M. Charton (Ed.)
    JAI Press, Greenwich, London, pp. 53-79, 1996.

  • M. Lnenicekallen, C. Read and C. Crane-Robinson
    The DNA bend angle and binding affinity of an HMG box increased by the presence of short terminal arms
    Nucleic Acids Research, 24, 1047-1051, 1996.

  • J. A. Malpass, D. W. Salt and M. G. Ford
    Continuum regression: optimised prediction of biological activity
    Pesticide Science, 46, 282-284, 1996.

  • D. W. Salt and M. G. Ford
    The kinetics of insecticide action. 5. Deterministic models to simulate the movement of pesticide from discrete deposits and to predict optimum deposit characteristics on leaf surfaces for control of sedentary crop pests
    Pesticide Science, 48, 77-78, 1996.

  • A. P. Stevens, A. H. Gorman, C. M. Freeman and P. A. Cox
    Prediction of template location via a combined Monte-Carlo simulated annealing approach
    Journal of the Chemical Society: Faraday Transactions, 92, 2065-2073, 1996

  • A. P. Stevens
    Computational investigations of the role of organic templating agents in zeolite synthesis
    PhD Thesis, University of Portsmouth, 1996.

  • I. V. Tetko, A. E. P. Villa and D. J. Livingstone
    Neural network studies. 2. Variable selection
    Journal of Chemical Information and Computer Sciences, 36, 794-803, 1996.

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1995

  • L. J. Adams, S. J. Morris, L. Banting, T. C. Jenkins and D. E. Thurston
    The molecular modelling of the stereospecific formation of pyrrolobenzodiazepine adducts
    Pharmaceutical Sciences, 1, 151-154, 1995.

  • R. E. Boyett, M. G. Ford and P. A. Cox
    Molecular dynamics simulation of ionic conductivity in the fluoride perovskite KCaF3
    Solid State Ionics, 81, 61-68, 1995.

  • M. G. Ford and D. W. Salt
    The use of canonical correlation analysis
    In Chemometric Methods in Molecular Design, H. van de WaterBeemd (Ed.) VCH. Weinheim, pp. 265-282, 1995.

  • N. E. Hoare
    The Use of Molecular dynamics simulations in QSAR Studies of pyrethroid insecticides
    PhD Thesis, University of Portsmouth, 1995.

  • D. J. Livingstone
    Data Analysis for Chemists: Applications to QSAR and chemical product design
    OUP, Oxford, 1995.

  • D. J. Livingstone and D. W. Salt
    Neural networks in the search for similarity and structure-activity
    In Molecular similarity tools for drug design, P. M. Dean (Ed.), Blackie, Glasgow. pp. 187-214, 1995.

  • J. A. Malpass, D. W. Salt, M. G. Ford, E. W. Wynn and D. J. Livingstone
    Continuum regression: a new algorithm for the prediction of biological activity
    In Advanced Computer-Assisted Techniques in Drug Discovery, H. van de Waterbeemd (Ed.), VCH. Weinheim, pp. 163-189, 1995.

  • D. T. Manallack and D. J. Livingstone
    Relating biological-activity to chemical structure using neural networks
    Pesticide Science, 45, 167-170, 1995.

  • J. A. Smith, P. A. Cox, S. A. Campbell and N. M. Ratcliffe
    Application of density functional theory in the synthesis of electroactive polymers
    Journal of the Chemical Society: Faraday Transactions, 91, 2331-2338, 1995.

  • A. P. Stevens and P. A. Cox
    Postulated mechanism for faulting in zeolite-beta
    Journal of the Chemical Society: Chemical Communications, 343-345, 1995.

  • I. V. Tetko, D. J. Livingstone and A. I. Luik
    Neural network studies. 1. Comparison of overfitting and overtraining
    Journal of Chemical Information and Computer Sciences, 35, 826-833, 1995.

  • D. Whitley and M. Ford
    Molecular surface graphs as descriptors of Molecular Shape
    In QSAR and molecular modelling: concepts, computational tools and biological applications, F. Sanz, J. Giraldo and F. Manaut (Eds.), J.R. Prous, Barcelona, pp.385-387, 1995.

  • D. Whitley and M. Ford
    The Application of Molecular Topology to Drug Design - Topological Descriptions of Molecular Shape
    in Molecular Similarity in Drug Design, P. M. Dean (Ed.), Blackie, Glasgow, 1995.

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1994

  • E. A. Colbourn, P. A. Cox, B. Carruthers and P. J. V. Jones
    Molecular modelling studies of the polypropylene catalyst
    J. Mater. Chem., 4, 805, 1994.

  • P. A. Cox, A. P. Stevens, L. Banting and A. M. Gorman
    Molecular modelling studies of zeolite synthesis
    Studies in surface science and catalysis, 84, 2115-2122, 1994.

  • L. Lagadic, M. Weile, W. Leicht, D. W. Salt, R. Greenwood and M. G. Ford
    Pharmacokinetics of cyfluthrin in spodoptera-littoralis (boisd). 2. Effects of lindane pretreatment on the toxicity and in-vivo metabolism of cyfluthrin in susceptible larvae
    Pesticide biochemistry and physiology, 48, 173-184, 1994.

  • D. J. Livingstone
    Quantitative Structure-Activity Relationships: Correlation and Similarity Methods
    Analytical Proceedings, 31, 107-108, 1994.

  • D. J. Livingstone
    Computational techniques for the prediction of toxicity
    Toxicology In Vitro, 8, 873-877, 1994.

  • D. J. Livingstone and D. T. Manallack
    Neural Networks - A Tool for Drug Design
    In Advanced Computer-Assisted techniques in Drug Discovery, volume 3 of Methods and Principles in Medicinal Chemistry, H. van de Waterbeemd (Ed.),
    VCH, Weinheim, New York, pp. 293-318, 1994.

  • J. A. Malpass
    Continuum Regression: Optimised prediction of Biological Activity
    PhD Thesis, University of Portsmouth, 1994.

  • D. T. Manallack and D. J. Livingstone
    Limitations of functional-link nets as applied to QSAR Data analysis
    Quantitative Structure-Activity Relationships, 13, 18-21, 1994.

  • D. T. Manallack, D. D. Ellis and D. J. Livingstone
    Analysis of linear and non-linear QSAR Data for using neural networks
    Journal of Medicinal Chemistry, 37, 3758-67, 1994.

  • C. M. Read, P. D. Cary, N. S. Preston, M. Lnenicekallen and C. Crane-Robinson
    The DNA-structure specificity of HMG boxes lies in the minor wing of the structure
    EMBO Journal, 13, 5639-5646, 1994.

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1993

  • J. Bradshaw, E. W. Wynn, D. W. Salt and M. G. Ford
    Topological approaches to three dimensional molecular shape
    In Trends in QSAR and Molecular Modelling 92, ESCOM, Leiden, pp. 220-224, 1993.

  • L. Lagadic, W. Leicht, M. G. Ford, D. W. Salt and R. Greenwood
    Pharmacokinetics of cyfluthrin in Spodoptera-littoralis (Boisd). 1. in vivo distribution and elimination of C-14 cyfluthrin in susceptible and pyrethroid resistant larvae
    Pesticide Biochemistry and physiology, 45, 105-115, 1993.

  • D. J. Livingstone and D. T, Manallack
    Statistics using neural networks: chance effects
    Journal of Medicinal Chemistry, 36, 1295-1297, 1993.

  • J. A. Malpass, D. W. Salt, M. G. Ford, E. W. Wynn and D. J. Livingstone
    Prediction of Biological Activity using Continuum Regression
    In Trends in QSAR and Molecular Modelling 92, ESCOM, Leiden, pp. 314-316, 1993.

  • D. T. Manallack and D. J. Livingstone
    The use of neural networks for data analysis in QSAR: Chance effects
    In Trends in QSAR and Molecular Modelling 92, ESCOM, Leiden, pp. 128-131, 1993.

  • D. T. Manallack, J. W. Davies, P. M. Beart, M. R. Saunders and D. J, Livingstone
    Analysis of the biological and molecular properties of phencyclidine-like compounds by chemometrics
    Arzneimittel Forschung, 43, 1029-1032, 1993.

  • E. W. Wynn, D. W. Salt, M. G. Ford and J. Bradshaw
    Calculation of the topological invariants for the excised van der Waals surface of a molecule
    In Trends in QSAR and Molecular Modelling 92, ESCOM, Leiden, pp. 384-385, 1993.

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