Dr Matthew Paul Gleeson

Research Interests:

  • Pharmaceutical Engineering
  • Medicinal Chemistry
  • Computational Chemistry
  • Organic Synthesis
  • Statistical Analysis and Datamining

Brief Biography

Paul has approximately 15 years of experience in multi-disciplinary drug discovery, seven of which were spent within the pharmaceutical industry (AstraZeneca Pharmaceuticals and GlaxoSmithKline Pharmaceuticals). Paul maintains a multidisciplinary research group at KMITL, which includes synthetic chemistry and theoretical laboratories. Paul’s group is involved in the application of computational chemistry and cheminformatics methods for the design and synthesis of novel compounds targeting malaria, cancer and bacteria. Paul also gas a keen interest in the measurement and prediction of compound physical properties that are critical to controlling drug Adsorption, distribution, metabolism, excretion and toxicity (ADMET) characteristics.

Paul has authored over 50 publications and book chapters which have collectively been cited over 1700 times. These include a 2011 highly cited article he was the lead author of a study published in the prestigious Nature Reviews: Drug Discovery journal (impact factor of 57.0 in 2016) titled “Probing the link between Efficacy, ADMET and physico-chemical parameter space”. Paul was the sole author of a highly influential study published in 2007 in the Journal of Medicinal Chemistry on the role of drug physical properties on  pharmacokinetics and pharmacodynamics, which currently has >500 citations: “Generation of a set of simple, interpretable ADMET rules of thumb”.

For a more detailed look at Paul’s research please see his group website.


  • 2003 – Ph.D. in Chemistry, University of Manchester, UK.
  • 2000 – M.Chem. (Hons). in Chemistry, University of Manchester, UK.

Employment History

  • 2017-present, Lecturer, KMITL Ladkrabang:
  • 2009-2017, Lecturer, Department of Chemistry, Kasetsart University, Thailand
  • 2005-2009, Computational Chemist, GlaxoSmithKline Pharmaceuticals, UK
  • 2003-2005, Computational Chemist, AstraZeneca Pharmaceuticals, UK
  • 1998-1999, Analytical Chemist (IP student)AstraZeneca Pharmaceuticals, UK

Research Publications

  1. Khajondetchairit, P.; Phuangsawai, O.; Suphakun, P.; Rattanabunyong, S.; Choowongkomon, K.; Gleeson M. P.* Design, synthesis, and evaluation of the anticancer activity of 2-amino-aryl-7-aryl-benzoxazole compounds. 2017, Chem. Biol. Drug. Des. 90, 987-994.
  2. ​Toviwek, B.;  Suphakun, P.; Choowongkomon, K.; Hannongbua, S.; Gleeson, M. P.* Synthesis and Evaluation of the NSCLC Anti-cancer Activity and Physical Properties of 4-aryl-N-phenylpyrimidin-2-amines. Bioorg. Med. Chem. Lett. 2017, 27, 4749-4754.
  3. Simeon,S.; Li, H.; Win, T. S.; Malik, A. A.; Kandhro, A. H.; Piacham, T.; Shoombuatong, W.; Nuchnoi, P.; Wikberg, J. E. S.; Gleeson, M. P.;Nantasenamat, C.* PepBio: Predicting the bioactivity of host defense peptides. 2017, RSC Advances, 7, 35119-35134.
  4. Chotpatiwetchkul, W.; Boonyarattanakalin, K.; Gleeson, D.; Gleeson, M. P.* Exploring the catalytic mechanism of dihydropteroate synthase: elucidating the differences between the substrate and inhibitor.Org. Biomol. Chem. 2017, 15, 5593-5601.
  5. Gleeson, M. P.*& Montanari, D. Multiobjective Optimization of Biological and Physical Properties in Drug Discovery. In Comprehensive Medicinal Chemistry III. Editors: Samuel Chackalamannil, David Rotella & Simon Ward, 2017, Elsevier B. V., ISBN: 978-0-12-409547-2​.
  6. Shoombuatong, W.; Prathipati, P.; Prachayasittikul V.; Schaduangrat N.; Malik A.A.; Pratiwi R., Wanwimolruk S.; Wikberg J.E.; Gleeson M.P.; Spjuth O; Nantasenamat, C.* Towards Predicting the Cytochrome P450 Modulation: From QSAR to Proteochemometric Modeling. Curr.Drug.Metab. 2017, 18: epub http://www.eurekaselect.com/151007/article
  7. Sukjee, W.; Tancharoen, C.; Yenchitsomanus, P.; Gleeson, M. P.; Sangma, C.* Small-Molecule Dengue Virus Co-imprinting and Its Application as an Electrochemical Sensor. Chem. Open, 2017, 6(3), 340-344.
  8. Sriyab, S.; Gleeson, M. P.;Hannongbua, S. Suramitr, S.* Photophysical properties and computational investigation on substituent effects on the structural and electronic properties of 3,6-di(thiophene-2-yl)-carbazole-based derivatives. J.Mol. Struct. 2016, 1125, 532-539.
  9. Phuangsawai, O.; Beswick, P.;Ratanabunyong, S.; Tabtimmai, L.; Suphakun, P.; Obounchoey, P.; Srisook, P.; Horata, N.; Chuckowree, I.; Hannongbua, S.; Ward, S. E.*; Choowongkomon, K.; Gleeson, M. P.* Evaluation of the anti-malarial activity and cytotoxicity of 2,4-diamino-pyrimidine-based kinase inhibitors. 2016, 124, 29, 896–905.
  10. Warot Chotpatiwetchkul, Nathjanan Jongkon, Supa Hannongbua, and  P Gleeson* QM/MM investigation of the reaction rates of substrates of 2,3-dimethylmalate lyase: A catabolic protein isolated from Aspergillus niger. J.Mol.Graph.Model. 2016, 68, 29-38.
  11. Jongkon, J.; Chotpatiwetchkul, W.; Gleeson, M. P.* Probing the Catalytic Mechanism Involved in the Isocitrate Lyase Superfamily: Hybrid Quantum Mechanical/Molecular Mechanical Calculations on 2,3-Dimethylmalate Lyase. J. Phys. Chem. B 2015, 119, 11473−11484.
  12. Gleeson, D. Gleeson M. P.*  Application of QM/MM and QM Methods to Investigate Histone Deacetylase 8. Med. Chem. Comm., 2015, 6, 477-485.
  13. Gleeson, M. P; Leeson, P. D.; Van der Waterbeemd, H. Physicochemical Properties and Compound Quality. In the Handbook of The Handbook of Medicinal Chemistry: Principles and Practice, Editors Simon Ward & Andy Davis, Royal Society of Chemsitry., 2015, 1-30. ISBN: 9781849736251
  14. Promkatkaew, M.; Gleeson, D.; Hannongbua, S.; Gleeson, M. P.*Skin Sensitization Prediction Using Quantum Chemical Calculations: A Theoretical Model for the SNAr Domain. Chem. Res. Toxicol. 2014, 27:51-60.
  15. Phuangsawai, P.; Hannongbua, S.; Gleeson, M. P.*Elucidating the Origin of the Esterase Activity of Human Serum Albumin Using QM/MM Calculations. J. Phys. Chem. B, 2014, 118 (41), pp 11886–11894.
  16. Phuangsawai, O.; Hannongbua, S.; Gleeson, M. P.*Chapter 13: Quantitative Structure–Activity Relationship (QSAR) Methods for the Prediction of Substrates, Inhibitors, and Inducers of Metabolic Enzymes. in Drug Metabolism Prediction, 2014, Eds. Kirchmair, J. ISBN: 978-3-527-33566-4, Wiley
  17. Aeksiri, N.; Songtawee, N.; Gleeson, M. P.; Hannongbua, S.; Choowongkomon. K.* Insight into HIV-1 reverse transcriptase–aptamer interaction from molecular dynamics simulations. J. Mol. Model., 2014, 20:2380.
  18. Pongprayoon, P.; Gleeson, M. P.Probing the binding site characteristics of HSA: A combined molecular dynamics and cheminformatics investigation. J. Mol. Mod. 2014, 54, 164–173.
  19. Somboon, T.; Ochiai, J.; Treesuwan, W.;Gleeson, M. P.; Hannongbua, S.*; Mori, S.* Mechanistic insights into the catalytic reaction of plant allene oxidesynthase (pAOS) via QM and QM/MM calculations. J. Mol. Graph. Model. 2014, 52, 20–29. 2013.
  20. Tummatorn, J.*; Gleeson, M. P.; Krajangsri, S.; Thongsornkleeb C.; Ruchirawat. S. ZrCl4-promoted facile synthesis of indole derivatives. RSC Advances, 2014, 4, 20048-20052.
  21. Wangchareansak, T.; Thitithanyanont, A.; Chuakheaw, D.; Gleeson, M. P.; Lieberzeit, P. A.; Sangma, C.* A novel approach to identify molecular binding to the influenza virus H5N1: screening using molecularly imprinted polymers (MIPs). Med. Chem. Comm. 2014, 5, 617-621.
  22. Sarnpitak, P.; Trongchit, K.; Kostenko, Y.; Sathalalai, S.; Gleeson, M. P.; Ruchirawat, S.; Ploypradith, P.* Synthesis of Substituted 2‑Arylindanes from E‑(2Stilbenyl)methanols via Lewis Acid-Mediated Cyclization an Nucleophililc Transfer from Trialkylsilyl Reagents. J. Org. Chem. 2013, 78, 8281-8296.
  23. Wangchareansak, T.; Thitithanyanont, A.; Chuakheaw, D.; Gleeson, M. P.; Lieberzeit, P. A.; Sangma, C.* Influenza A virus molecularly imprinted polymers and their application in virus sub-type classification. J. Mater. Chem. B, 2013, 16, 2190-2197.
  24. Songtawee, N.; Gleeson, M. P.*,  Choowongkomon, K.* Computational study of EGFR inhibition: molecular dynamics studies on the active and inactive protein conformations.  J. Mol. Model. 2013, 19 (2), 497-509
  25. Prajongtat, P.; Suramitr, S.; Gleeson, M. P.;Mitsuke, K.*; Hannongbua, S.* Enhancement of the solubility, thermal stability, and electronic properties of carbon nanotubes functionalized with MEH-PPV: a combined experimental and computational study. Monatshefte für Chemie, 2013, 144, 925-935.
  26. Boonyarattanakalin, S.; Ruchirawat, S.; Gleeson, M. P.*Ring opening polymerization of mannosyl tricyclic orthoesters: rationalising the stereo and regioselectivity of glycosidic bond formation using quantum chemical calculations. Med. Chem. Comm. 2013, 4, 265-268
  27. Gleeson, M. P.*; Montanari, D. Strategies for the Generation, Validation and Application of in-silico ADMET models in Lead Generation and Optimization, Expt. Opinion. Drug. Meta. Toxicol. 2012, 8, 1435-1446.
  28. Fagnern, N.; Leotphayakkarat, R.; Chawengkijwanich, C.; Gleeson, M. P.; Koonsaeng, N.; Sanguanruang, S.* Effect of titanium-tetraisopropoxide concentration on the photocatalytic efficiency of nanocrystalline thin Films TiO2 used for the photodegradation of textile dyes. J. Phys. Chem. Solids 2012, 73, 1483-1486
  29. Gleeson, D.; Tehan, B.*; Gleeson M. P.*; Limtrakul, J. Evaluating the Enthalpic Contribution to Ligand Binding using QM Calculations: Effect of Methodology on Geometries and Interaction Energies. Org. Biomol.Chem. 2012, 10, 7053-7061
  30. Leotphayakkarat, R.; Fangern, N.; Gleeson, M. P.; Sanguanruang, S.* Assessment of High Transparency Nanocrystalline TiO2 Thin Films and Their Photocatalytic Removal of Pollutant Dye. 2012, Adv. Sci. Lett. 13 (1), 327-331
  31. M.P.*;Modi, S.; Bender, A.; Marchese Robinson, R. L.; Kirchmair, J.; Promkatkaew, M.; Hannongbua, S.; Glen, R. C. The challenges involved in Modeling Toxicity Data in silico: A Review. Curr. Pharm. Des. 2012, 8, 1226-1291.
  32. Montanari, D,*; Chiarparin, E.; Gleeson, M. P.; Braggio, S.;Longhi, R.; Valko, K.; Rossi, T. Application of drug efficiency index in drug discovery: a strategy towards low therapeutic dose. Expert Opin. Drug Discov. 2012, 6, 913-920.
  33. Somboon, T.;Gleeson, M. P.*; Hannongbua, S.* Insight into the reaction mechanism of cis,cis Muconate Lactonizing Enzymes from theoretical calculations. J. Mol. Graph. Mod. 2012, 18, 525-31.
  34. Gleeson, M. P.*; Hersey, A.; Montanari, D.; Overington, J. Probing the link between Efficacy, ADMET and physico-chemical parameter space. Nat. Rev. Drug Discov. 2011, 10,197-208.
  35. Gleeson, M. P.*; Hannongbua, S.; Hersey, A. In-silico ADME Models: A General Assessment of their Utility in Drug Discovery Applications? Curr. Topic. Med. Chem. 2011, 11, 471-494
  36. Gleeson, M. P.*; Hannongbua, S.; Gleeson, D. QM methods in Structure Based Design: Probing Protein-ligand Interactions with Greater Accuracy. J. Mol. Graph. Mod.2010, 29, 507-517
  37. Chittchang, M.*; Gleeson, M. P.; Ploypradith, P.; Ruchirawat, S. Assessing the drug-likeness of lamellarins, a marine-derived natural product class with diverse oncological activities. Eur. J. Med. Chem. 2010, 45, 2165-2172.
  38. Gleeson, M. P.*; Deechongkit, S. Ruchirawat, S. Molecular Dynamics Investigation of Psalmopeotoxin I. Probing the Relationship between 3D Structure, Anti-malarial Activity and Thermal Stability. J. Mol. Mod. 2010, 7, 1610-2940
  39. Gleeson, M. P.*; Bravi, G.; Modi, S.; Lowe, L. ADMET rules of thumb II: A comparison of the effects of common substituents on a range of ADMET parameters. Bioorg. Med. Chem. Lett. 2009, 17, 5906-5919.
  40. Gleeson, M. P.*; Gleeson D. QM/MM as a tool in fragment based drug discovery, J. Chem. Inf. Mod., J. Chem. Inf. Model. 2009, 49, 1437–1448.
  41. Gleeson, M. P.*; Gleeson D. Assessing the utility of hybrid quantum mechanical/molecular mechanical methods in structure-based drug design. J. Chem. Inf. Mod. J. Chem. Inf. Model. 2009, 49, 670–677.
  42. Gleeson, M. P.*Generation of a set of simple, interpretable ADMET rules of thumb. J.Med. Chem. 2008, 51, 817-834.
  43. Weaver, S.; Gleeson, M. P.* The importance of the domain of applicability in QSAR modeling. J. Mol. Graph. Model. 2008, 26, 1315-1326.
  44. Gleeson, M. P.*; Davis, A. M.*, Chohan, K. K., Paine, S. W., Boyer, S, Gavaghan, C. L., Arnby, C, H, Kankkonen, C., Albertson, N.  Generation of in-silico cytochrome P450 1A2, 2C9, 2C19, 2D6, and 3A4 inhibition QSAR models. J.Comp. Aided Mol. Des. 2007, 21, 559-573.
  45. Gleeson, M. P.*Plasma protein binding affinity and its relationship to molecular structure: an in-silico analysis. J.Med. Chem. 2007, 50, 101-112.
  46. Gleeson, M. P.*, Waters, N. J.*; Paine, S. W., Davis, A. M. In Silico Human and Rat Vss Quantitative Structure-Activity Relationship Models. J. Med. Chem. 2006, 49, 1953 -1963.
  47. Tantanak, D. *, Limtrakul, J.,  Gleeson M. P.Probing the Structural and Electronic Factors Affecting the Adsorption and Reactivity of Alkenes in Acidic Zeolites Using DFT Calculations and Multivariate Statistical Methods. J. Chem. Inf. Model. 2005,  45, 1303-1312.
  48. Gleeson, M, P.; Burton, N., A*; Hillier, I. H. Theoretical Study of the Peptidyl α-Ketoheterocyclic Inhibitors of Human Neutrophil Elastase: Insight into the Mechanism of Inhibition and the Application of QM/MM Calculations in Structure-Based Drug Design. Org. Biomol. Chem.,2004, 2, 2275 – 2280.
  49. Gleeson, M. P., Burton, N. A., Hillier, I. H.* The mechanism of adenosine deaminase catalysis studied by QM/MM calculations: The role of histidine 238 and the activity of the alanine 238 mutant. Physical Chemistry Chemical Physics, 2003, 5, 4272-4278.
  50. Gleeson, M. P.; Burton, N. A.; Hillier, I. H. Prediction of the potency of inhibitors of adenosine deaminase by QM/MM calculations. Chem. C2003, 17, 2180-2181.
  51. Tresadern, G.; Faulder, P. F.; Gleeson, M. P.; Tai, Z.; MacKenzie, G.; Burton, N. A.; Hillier, I. H. Recent advances in quantum mechanical/molecular mechanical calculations of enzyme catalysis: hydrogen tunnelling in liver alcohol dehydrogenase and inhibition of elastase by α-ketoheterocycles. Theor. Chem. Acc. 2003, 109, 108-117.