Professor David Winkler, Senior Principal Research Scientist CSIRO Molecular Science, and Adjunct Professor Science Faculty, Monash University.
Brief CV:
Qualifications
B Sc (Hons I) (Chemistry) Monash University 1976
B.App. Sci. (distinction) (Physics), RMIT
PhD (Chemical Physics) Monash University 1980
Academic Distinctions:
Commonwealth University Scholarship
Victorian Government Science Cadetship
Commonwealth Postgraduate Research Award
General Motors Holden Postgraduate Fellowship
AAS/JSPS Fellowship (Kyoto)
AAS/Academia Sinica Fellowship (Beijing)
CSIRO/Academia Sinica Travelling Fellowship
DISR Fellowship (Oxford)
CSIRO Medal
Current Professional Activities:
Fellow, Royal Australian Chemical Institute
CSIRO and RACI representative in PACIA
Director, UNESCO/FACS Project, MedChem
Board Member, Royal Australian Chemical Inst.
Australian Board representative, Asian Federation of Medicinal Chemistry
Current Position:
Senior Principal Research Scientist, CSIRO Molecular Science
Adjunct Professor, Monash University
Previous Appointments:
1980 Tutor, Victorian College of Pharmacy
1983 NHMRC Senior Research Fellow, Victorian College of Pharmacy
1983 Senior Research Scientist, Defence Research Centre, Salisbury
1985 Senior Research Scientist, CSIRO Division of Applied Organic Chemistry
1993 Principal Research Scientist, CSIRO Division of Chemicals and Polymers
Research:
>100 research publications and >125 communications
Brief summary of expertise and significant research achievements:
Molecular design expertise, including DFT calculations, molecular mechanics,
molecular modelling, QSAR, neural networks,
molecular docking. Achievements include design of novel bioactive agents as
antivirals, antimicrobials, veterinary drugs.
Understanding structure-property relationships in materials including
energetic materials and conducting polymers. Other
achievments include development of novel molecular descriptors and novel
molecular modelling algorithms for molecular design
using Bayesian methods.
International linkages:
Oxford University, Virginia Commonwealth University, University of Erlangen
Website:
http://www.molsci.csiro.au
Relevant publications:
1. CNDO/2 Calculations on Organohalides, Spurling, T.H. and Winkler, D.A.,
Aust. J. Chem., 39, 233 (1986)
2. Conformational Studies of Methacrylate Dimers by NMR and Potential Energy
Calculations: The Origin of the Acyclic W Coupling,
Johns, S.R., Willing, R.I. and Winkler, D.A., Makromol. Chem., Rapid Commun.,
8, 17 (1987).
3. The Non-Fickian Diffusion of Deterrents into a Nitrocellulose-Based Propellant,
Winkler, D.A and Starks, A., J. Appl. Polym.
Sci., 35, 51 (1988).
4. Molecular Orbital Studies of Reaction Mechanism and Transition State
Structures for GABA-transaminase, Andrews, P.R.,
Iskander, M.N., Jones, G.P. and Winkler, D.A., Eur. J. Med. Chem., 23,
125-32 (1988).
5. The Conformations of 1,1,2,2,-Tetracyanoethane and 1,2-Dichlorotetracyanoethane:
A Molecular Orbital, Dipole Moment and Kerr
Effect Study, Chong, Y.S., Huang, H.H. and Winkler, D.A., J. Mol. Struct.,
172, 291-8 (1988).
6. A Molecular Graphics Study of Factors Influencing Herbicidal Activity of
Oximes of 3-Acyl Tetrahydro-2H-Pyran-2,4-Diones,
Winkler, D.A., Liepa, A., Anderson-McKay, J. Pest. Sci., 27, 45-63 (1989).
7. Molecular Interactions of Dinitrotoluene with Nitrocellulose, Winkler, D.A.,
Polymer Commun., 30, 50 (1989).
8. Quantitative Structure-Activity Relationships of Pyrethroids: Part 21,
Physicochemical Substituent Effects of
m-Phenoxybenzyl-a,a-Disubstituted Acetates on Insecticidal Activity (II),
Kobayashi, T., Winkler, D.A., Nishimura, K. and Fujita,
T. Pestic. Biochem. Physiol. 41, 29-40 (1991).
9. QSAR and Rational Design of Insecticides, Winkler, D.A.; Holan, G. in CRC
Monograph, 'Rational Approaches to Structure,
Activity and Ecotoxicology of Agrochemicals', Fujita, T. and Draber, W. (Eds)
1992, pp 123-145.
10. Carbocation-Mediated Rearrangements Within [n.m.1]Propellane Frameworks,
Banwell, M.G., Ryan, J.H., Winkler, D.A., Aust. J.
Chem. 44, 593-611 (1991).
11. Transition-State Analogues as Inhibitors for GABA-Aminotransferase,
Iskander, M.N., Andrews, P.R., Winkler, D.A., Brinkworth,
R.I., Di Paola, C, Cavell, S., Issa, J., Eur. J. Med. Chem., 26, 129-36 (1991).
12. 6-(2-methylpropylthio)pyridin-2-yl methanesulfonate, Mackay, M. F., Holan,
G., Wernert, G., Winkler, D. A. Acta Crystallogr.
C49 1993.
13. Conducting Polymers from Polybutadiene: Molecular Configurational Effects
on the Iodine-induced Conjugation Reactions, Dai,
L.; Mau, A.W.H.; Griesser, H.J.; Winkler, D.A. Macromolecules, 27, 6728 (1994).
14. "I2-doping" of 1,4-Polydienes, Dai, L.; Mau, A.W.H.; Griesser, H.J.;
Winkler, D.A.; Spurling, T.H.; Hong, X.; Yang, Y.;
White, J.W.; Synthetic Metals, 69, 563 (1995).
15. Molecular Structure and Computer-Aided Design, Winkler, D.A., in 'Computers
and Applied Chemistry: Computer-Aided Molecular
and Material Design', Xu, Z. (Ed.), Computer Chemistry Monograph Series 3,
Science Press, Beijing 1993
16. Electron Momentum Spectroscopy of [1.1.1] Propellane, Adcock, W.A.,
Brunger, M.J., Clark, C.I., McCarthy, I.E., Weigold, E.,
Michalewicz, M.T., Winkler, D.A., von Niessen, W., Chem. Phys. Lett., 244,
433 (1995)
17. Burden, D.Winkler, Chemomet. Intell. Lab. Systems, 38(2), 127-137 (1997).
18. The Synthesis of Bisguanidinoalkanes and Guanidinealkanes Containing N'
Substituted Pyrimidines as Analogues of
Chlorhexidine, Wernert, G., Holan, G., Winkler, D.A., Aust. J. Chem., 49,
573-79 (1996).
19. Molecular Modelling Studies of "Flap Up" Mannosyl cation Mimics,
Winkler, D.A.; J. Med. Chem., 39, 4332 (1996).
20. A Theoretical and (e,2e) Experimental Investigation into the Complete
Valence Electronic Structure of [1.1.1]Propellane, W.
Adcock, M.J. Brunger, C.I. Clark, I.E. McCarthy, M.T. Michalewicz,
w. von Niessen, E. Weigold, D.A. Winkler, J. Am. Chem. Soc.,
21. A Unichem and Electron Momentum Spectroscopy Investigation into the Valence
Electronic Structure of trans 1,3 Butadiene, M.T.
Michalewicz, D.A. Winkler, M.J. Brunger, I.E. McCarthy, W. von Niessen, in
"Computational Chemistry: Proceedings of the Third
UNAM-CRAY Supercomputing Conference", Cambridge University Press 1997.
22. Michalewicz, MT Winkler, DA Brunger, MJ McCarthy IE and von Niessen W in
Computational Chemistry and Chemical Engineering,
ed. G Cisneros et.al. (World Scientific, Singapore), 1997, 280.
23. Atomistic Topological Indices Applied to Benzodiazepines using Various
Regression Methods, Winkler, D.A; Burden, F.R.; and
Watkins, A.J.R. Quant. Struct.-Activ. Relat. 17, 14-19 (1998).
24. Holographic QSAR of Benzodiazepines, Winkler, D.A. Quant. Struct.-Activ.
Relat., 17, 224 (1998).
25. Momentum Distributions and Molecular Property Information for
trans 1,3-Butadiene: An Electron Momentum and Density
Functional Theory Investigation. Brunger, M.J.; Winkler, D.A.;
Michalewicz, M.T.; Weigold, E. J. Chem. Phys. 108, 1859-73
(1998).
26. Application of DFT and EMS to Strained Organic Molecules,
W. Adcock, M. J. Brunger, C. I. Clark, I. E., McCarthy, M. T.
Michalewicz, W. von Niessen, and D. A. Winkler,
Aust. J. Phys. 51, 707-28 (1998).
27. Potential Intermediates for Incorporation of Polyhydroxylated
Prolines into Combinatorial Libraries, Long, D.D.; Frederiksen,
S.M.; Marquess, D.G.; Lane, A.L.; Watkin, D.J.; Winkler, D.A.; Fleet,
G.W.J. Tet. Letts. 39, 6091-6094 (1998).
28. New QSAR Methods Applied to Structure-Activity Mapping and Combinatorial
Chemistry, Burden, F.R. and Winkler, D.A. J. Chem.
Inf. Comput. Sci. 39, 236 (1999).
29. The Computer Simulation of High Throughput Screening of Bioactive
Molecules, F.R. Burden, D.A. Winkler, in Molecular
Modelling and Prediction of Bioactivity (K. Gundertofte and
F.S. Jorgensen eds), Plenum Press 1998.
30. 5-epi-Deoxyrhamnojirimycin is a Potent Inhibitor of an a-L-Rhamnosidase:
5-epi-Deoxymannojirimycin is not a Potent Inhibitor
of an a-D-Mannosidase. Davis, B.G., Hull, A., Smith, C., Nash, R.J.,
Watson, A.A., Winkler, D.A., Griffiths, R.C., and Fleet,
G.W.J. Tet. Asymm. 9(16), 2947-2960 (1998).
31. Investigation of 5-HT4 agonists activities using molecular field
analysis, M N. Iskander, I M. Coupar, D.A. Winkler, J. Chem.
Soc., Faraday Trans, 1999, 153-158.
32. Electron Momentum Spectroscopy Studies on Atoms and Molecules
Using Monochromated Electrons, Brunger, M.J.; Adcock, W.;
Winkler, D.A.; Michalewicz, M.T., J. Phys. IV France, 1999, 9, Iss P6, pp 115-118.
33. An electron momentum spectroscopy and Density Functional Theory
Investigation of Ethylene Oxide, Winkler, D.A., Brunger, M.,
Michalewicz, M, McCarthy, I, J. Phys. B: At. Mol. Opt. Phys.,
32,3239 ((1999). PDF
34. Robust QSAR Models Using Bayesian Regularised Artificial Neural
Networks, Burden, F.R. and Winkler, D.A. J. Med. Chem.,
1999; 42(16); 3183-3187 (1999).
35. A QSAR Model for the Acute Toxicity of Substituted Benzenes towards
Tetrahymena Pyriformis using Bayesian Regularized Neural
Networks. F R. Burden, David A. Winkler, Chem. Res. Toxicol., 13(6), 436-440 (2000).
36. Robust QSAR Models from Novel Descriptors and Bayesian Regularized
Neural Networks, Winkler, D.A, Burden, F.R. Mol. Simul.
24, 243-58 (2000). PDF
37. A Density Functional Theory and Electron Momentum Spectroscopy Study
into the Complete Valence Electronic Structure of
Cubane, Adcock, W., Brunger, M.J.; McCarthy, I.E; von Niessen, W.; Wang, F.;
Weigold, E.; Winkler, D.A. J. Am. Chem. Soc.;
122(16); 3892-3900 (2000).
38. Core Molecular Orbital Contribution to the N2O Isomerisation as
Studied Using Theoretical Electronic Momentum Spectroscopy,
Wang, F.; Larkins, F.P.; Brunger, M.J.; Michalewicz, M.; Winkler,
D.A. Spectrochim. Acta A 57, 9-15 (2001).
39. The Use of Automatic Relevance Determination in QSAR Studies using
Bayesian Neural Nets, Burden, F.R.; Ford, M.; Whitley, D.;
Winkler, D.A. J. Chem. Inf. Comput. Sci. 40(6), 1423-1430 (2000).
40. Structure-Based Design of Inhibitors of the Rice Blast Fungal Enzyme
Trihydroxynaphthalene Reductase (3HNR) Jordan, D.;
Basarab, G.; Liao, D.-I.; Johnson, W.M.P.; Winzenberg, K.N.; Winkler,
D.A. J. Mol. Graphics Modelling, 19, 434-447 (2001).
41. The Role of QSAR in Biomolecular Discovery, Winkler, D.A, (invited review),
Briefings in Bioinformatics 3, 73 (2002).
42. Application of Neural Networks to Large Dataset QSAR, Virtual
Screening and Library Design, Winkler, D.A. and Burden, F.R.
(invited review) in "Combinatorial Chemistry Methods and Protocols",
Bellavance-English, L (Ed.), Humana Press 2002.
43. Overview of QSAR, Winkler, D.A., invited chapter in "Molecular
Analysis and Genome Discovery", Rapley, R., and Harbron, S.
eds., Wiley, NY 2003.
44. Definitive confirmation for through-space bond dominance in the
outermost p-orbitals of norbornadiene. Mackenzie-Ross, H.,
Brunger, M.J., Wang, F., Adcock, W., Trout, N., McCarthy, I.E., Winkler,
D.A. J. Electr. Spectrosc. Relat. Phenom. 123, 389-395
(2002).
45. A High Resolution Electron Momentum Spectroscopy and Density
Functional Theory Study into the Complete Valence Electronic
Structure of Allene, Wang, F., MacKenzie-Ross, H., Winkler, D.A.,
McCarthy, I.E., Adcock, W., Campbell, L., and Brunger, M.J., J.
Comput. Chem. 22, 1321-1333 (2001).
46. The broader applications of neural and genetic modelling methods.
Winkler, D.A., invited paper, Drug Discov. Today 6,
1198-1199 (2001).
47. High Resolution Electron Momentum Spectroscopy of Molecules.
Brunger, M.J., Adcock, W., Mackenzie-Ross, H., Nixon, K., Ford,
M.J., Campbell, L., Shaw, R., Lawrance, W.D., Winkler, D.A., Wang, F.,
in Photonic, Electronic, and Atomic Collisions (Proc.XXII
ICPEAC Conf. 2001), BurgDorfer, J., Cohen, JS, Datz, S., and Vane,
CR (Eds.), Rinton Press NJ 2002 pp369-380.
48. A Comprehensive Experimental and Theoretical Study into the Complete
valence Structure of Norbornadiene, Brunger, M.J.,
Adcock, W., Mackenzie-Ross, H., Nixon, K., Ford, M.J., Cmpbell, L.,
Shaw, R., Lawrance, W.D., Winkler, D.A., Wang, F., J. Phys.
Chem. A 106, 9573-9581 (2002)
49. An Electron Momentum Spectroscopy and Density Functional Theory
Study of the Outer Valence Structure of Stella-2,6-dione.
Nixon, KL, Wang, F, Campbell, L, Maddern, T, Winkler, DA, Gleiter,
R, Loeb, P, Weigold, E, Brunger, MJ, J.Phys.B 36, 3155-3171
(2003).
50. Synthesis, Biological Activity and QSAR Studies of Antimicrobial
Agents Containing Biguanide Isosteres, Wernert, G.T.,
Winkler, D.A., Elmes, B.C., and Holan, G.,
Aust. J. Chem., 57, 77-85 (2004).
51. Application Of Bayesian Neural Networks to Derive Predictive
Models For MHC Class II Peptide Binding, Winkler, DA, Burden,
FR, J. Med. Chem. 2003, submitted.
52. Comparison of Linear and Nonlinear Classification Algorithms:
Prediction of drug metabolism by UDP-glucuronosyltransferase
Isoforms, Sorich, MJ, McKinnon, RA, Winkler, DA, Burden, FR, Miners,
JO, Smith, PA, J. Chem. Inf. Comput. Sci. 2003, ASAP.
53. Bayesian Neural Networks for Modelling in Drug Discovery,
Winkler, DA, invited review Biosilico, 2003 in press.
119, 2896-2904 (1997).
