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M. Gleeson · SciRah

Researcher profile · Semantic Scholar

M. Gleeson

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M. Gleeson — researcher profile on SciRah

h-index: 20
Works: 70
Citations: 3,172

Most-cited papers

Generation of a set of simple, interpretable ADMET rules of thumb.
M. Gleeson
2008Journal of Medicinal Chemistry884 citations
Semantic Scholar
Probing the links between in vitro potency, ADMET and physicochemical parameters
M. Gleeson, A. Hersey, D. Montanari, John P. Overington
2011Nature reviews. Drug discovery490 citations Open access
Semantic Scholar
The importance of the domain of applicability in QSAR modeling.
Shane Weaver, M. Gleeson
2008Journal of Molecular Graphics and Modelling317 citations
Semantic Scholar
In-silico ADME models: a general assessment of their utility in drug discovery applications.
M. Gleeson, A. Hersey, S. Hannongbua
2011Current Topics in Medicinal Chemistry180 citations
Semantic Scholar
Towards reproducible computational drug discovery
Nalini Schaduangrat, Samuel Lampa, Saw Simeon, M. Gleeson +2 more
2020Journal of Cheminformatics174 citations Open access
Semantic Scholar
Plasma protein binding affinity and its relationship to molecular structure: an in-silico analysis.
M. Gleeson
2007Journal of Medicinal Chemistry101 citations
Semantic Scholar
QM/MM Calculations in Drug Discovery: A Useful Method for Studying Binding Phenomena?
M. Gleeson, Duangkamol Gleeson
2009Journal of Chemical Information and Modeling99 citations Open access
Semantic Scholar
The challenges involved in modeling toxicity data in silico: a review.
M. Gleeson, S. Modi, A. Bender, R. L. Marchese Robinson +4 more
2012Current pharmaceutical design84 citations
Semantic Scholar
Influenza A virus molecularly imprinted polymers and their application in virus sub-type classification.
Thipvaree Wangchareansak, A. Thitithanyanont, Daungmanee Chuakheaw, M. Gleeson +2 more
2013Journal of materials chemistry. B78 citations
Semantic Scholar
In silico human and rat Vss quantitative structure-activity relationship models.
M. Gleeson, N. Waters, S. Paine, A. Davis
2006Journal of Medicinal Chemistry73 citations
Semantic Scholar
Generation of in-silico cytochrome P450 1A2, 2C9, 2C19, 2D6, and 3A4 inhibition QSAR models
M. Gleeson, A. Davis, K. K. Chohan, S. Paine +5 more
2007J. Comput. Aided Mol. Des.59 citations
Semantic Scholar
QM/MM As a Tool in Fragment Based Drug Discovery. A Cross-Docking, Rescoring Study of Kinase Inhibitors
M. Gleeson, Duangkamol Gleeson
2009Journal of Chemical Information and Modeling57 citations
Semantic Scholar
A novel approach to identify molecular binding to the influenza virus H5N1: screening using molecularly imprinted polymers (MIPs)
Thipvaree Wangchareansak, A. Thitithanyanont, Daungmanee Chuakheaw, M. Gleeson +2 more
2014Med. Chem. Commun.35 citations Open access
Semantic Scholar
Learning PAC-Bayes Priors for Probabilistic Neural Networks
M. Pérez-Ortiz, Omar Rivasplata, Benjamin Guedj, M. Gleeson +4 more
2021arXiv.org32 citations
Semantic Scholar
Elucidating the origin of the esterase activity of human serum albumin using QM/MM calculations.
Oraphan Phuangsawai, S. Hannongbua, M. Gleeson
2014Journal of Physical Chemistry B31 citations
Semantic Scholar
Towards Predicting the Cytochrome P450 Modulation: From QSAR to Proteochemometric Modeling.
Watshara Shoombuatong, P. Prathipati, Veda Prachayasittikul, Nalini Schaduangrat +7 more
2017Current drug metabolism29 citations
Semantic Scholar
Probing the binding site characteristics of HSA: a combined molecular dynamics and cheminformatics investigation.
P. Pongprayoon, M. Gleeson
2014Journal of Molecular Graphics and Modelling28 citations
Semantic Scholar
Assessing the drug-likeness of lamellarins, a marine-derived natural product class with diverse oncological activities.
Montakarn Chittchang, M. Gleeson, P. Ploypradith, S. Ruchirawat
2010European journal of medicinal chemistry28 citations
Semantic Scholar
Computational study of EGFR inhibition: molecular dynamics studies on the active and inactive protein conformations
Napat Songtawee, M. Gleeson, K. Choowongkomon
2013Journal of Molecular Modeling26 citations
Semantic Scholar
Application of drug efficiency index in drug discovery: a strategy towards low therapeutic dose
D. Montanari, E. Chiarparin, M. Gleeson, S. Braggio +3 more
2011Expert Opinion on Drug Discovery24 citations
Semantic Scholar
Synthesis of substituted 2-arylindanes from E-(2-stilbenyl)methanols via Lewis acid-mediated cyclization and nucleophililc transfer from trialkylsilyl reagents.
Pakornwit Sarnpitak, Kanokrat Trongchit, Yulia Kostenko, Supaporn Sathalalai +3 more
2013Journal of Organic Chemistry20 citations
Semantic Scholar
Strategies for the generation, validation and application of in silico ADMET models in lead generation and optimization
M. Gleeson, D. Montanari
2012Expert Opinion on Drug Metabolism & Toxicology20 citations
Semantic Scholar
Theoretical analysis of peptidyl alpha-ketoheterocyclic inhibitors of human neutrophil elastase: Insight into the mechanism of inhibition and the application of QM/MM calculations in structure-based drug design.
M. Gleeson, I. H. Hillier, N. A. Burton
2004Organic and biomolecular chemistry18 citations
Semantic Scholar
Prediction of the potency of inhibitors of adenosine deaminase by QM/MM calculations.
M. Gleeson, N. A. Burton, I. H. Hillier
2003Chemical Communications16 citations
Semantic Scholar
Insight into HIV-1 reverse transcriptase–aptamer interaction from molecular dynamics simulations
Niran Aeksiri, Napat Songtawee, M. Gleeson, S. Hannongbua +1 more
2014Journal of Molecular Modeling15 citations
Semantic Scholar
Design, synthesis and evaluation of N2,N4-diaminoquinazoline based inhibitors of phosphodiesterase type 5.
Nattakarn Pobsuk, T. U. Paracha, N. Chaichamnong, Nattapas Salaloy +7 more
2019Bioorganic & Medicinal Chemistry Letters14 citations Open access
Semantic Scholar
Investigation of Factors Affecting the Performance of in silico Volume Distribution QSAR Models for Human, Rat, Mouse, Dog & Monkey
Saw Simeon, D. Montanari, M. Gleeson
2019Molecular Informatics14 citations
Semantic Scholar
In silico identification and in vitro validation of nogalamycin N‐oxide (NSC116555) as a potent anticancer compound against non–small‐cell lung cancer cells
Phongphat Obounchoey, Lueacha Tabtimmai, Praphasri Suphakun, Kannika Thongkhao +3 more
2018Journal of Cellular Biochemistry12 citations
Semantic Scholar
Application of QM/MM and QM methods to investigate histone deacetylase 8
Duangkamol Gleeson, M. Gleeson
201512 citations
Semantic Scholar
Design, synthesis, and evaluation of the anticancer activity of 2‐amino‐aryl‐7‐aryl‐benzoxazole compounds
Patcharaporn Khajondetchairit, Oraphan Phuangsawai, Praphasri Suphakun, Siriruk Rattanabunyong +2 more
2017Chemical Biology and Drug Design11 citations
Semantic Scholar
Synthesis and evaluation of the NSCLC anti-cancer activity and physical properties of 4-aryl-N-phenylpyrimidin-2-amines.
Borvornwat Toviwek, Praphasri Suphakun, K. Choowongkomon, S. Hannongbua +1 more
2017Bioorganic & Medicinal Chemistry Letters11 citations Open access
Semantic Scholar
Preparation, biological & cheminformatics-based assessment of N2,N4-diphenylpyrimidine-2,4-diamine as potential Kinase-targeted antimalarials.
Borvornwat Toviwek, Oraphan Phuangsawai, Adchatawut Konsue, S. Hannongbua +7 more
2021Bioorganic & Medicinal Chemistry10 citations
Semantic Scholar
Exploring the catalytic mechanism of dihydropteroate synthase: elucidating the differences between the substrate and inhibitor.
Warot Chotpatiwetchkul, K. Boonyarattanakalin, Duangkamol Gleeson, M. Gleeson
2017Organic and biomolecular chemistry10 citations
Semantic Scholar
Small‐Molecule Dengue Virus Co‐imprinting and Its Application as an Electrochemical Sensor
Wannisa Sukjee, Chompoonuch Tancharoen, P. Yenchitsomanus, M. Gleeson +1 more
2017ChemistryOpen10 citations Open access
Semantic Scholar
The mechanism of adenosine deaminase catalysis studied by QM/MM calculations: The role of histidine 238 and the activity of the alanine 238 mutant
M. Gleeson, N. A. Burton, I. H. Hillier
200310 citations
Semantic Scholar
Elucidation of Vasodilation Response and Structure Activity Relationships of N2,N4-Disubstituted Quinazoline 2,4-Diamines in a Rat Pulmonary Artery Model
T. U. Paracha, Nattakarn Pobsuk, Nattapas Salaloy, Praphasri Suphakun +8 more
2019Molecules9 citations Open access
Semantic Scholar
Enhancement of the solubility, thermal stability, and electronic properties of carbon nanotubes functionalized with MEH-PPV: a combined experimental and computational study
Pongthep Prajongtat, Songwut Suramitr, M. Gleeson, K. Mitsuke +1 more
2013Chemical Monthly9 citations
Semantic Scholar
Probing the Structural and Electronic Factors Affecting the Adsorption and Reactivity of Alkenes in Acidic Zeolites Using DFT Calculations and Multivariate Statistical Methods
D. Tantanak, J. Limtrakul, M. Gleeson
2005Journal of Chemical Information and Modeling9 citations
Semantic Scholar
An influenza A virus agglutination test using antibody-like polymers
Wannisa Sukjee, A. Thitithanyanont, Suwimon Wiboon-ut, P. Lieberzeit +3 more
2017Journal of Biomaterials Science. Polymer Edition8 citations
Semantic Scholar
Evaluating the enthalpic contribution to ligand binding using QM calculations: effect of methodology on geometries and interaction energies.
Duangkamol Gleeson, B. Tehan, M. Gleeson, J. Limtrakul
2012Organic and biomolecular chemistry8 citations
Semantic Scholar
The Effect of the EGFR - Targeting Compound 3-[(4-Phenylpyrimidin-2-yl) Amino] Benzene-1-Sulfonamide (13f) against Cholangiocarcinoma Cell Lines
Papavee Samatiwat, Lueacha Tabtimmai, Prapasri Suphakun, Nattanan Jiwacharoenchai +4 more
2021Asian Pacific Journal of Cancer Prevention7 citations Open access
Semantic Scholar
Theoretical Investigation of the Enantioselective [4 + 2] Cycloaddition Reaction of o-Hydroxystyrene and Azlactone.
Napassorn Jensupakarn, M. Gleeson, Duangkamol Gleeson, K. Boonyarattanakalin
2019Journal of Organic Chemistry7 citations
Semantic Scholar
QM/MM investigation of the reaction rates of substrates of 2,3-dimethylmalate lyase: A catabolic protein isolated from Aspergillus niger.
Warot Chotpatiwetchkul, Nathjanan Jongkon, S. Hannongbua, M. Gleeson
2016Journal of Molecular Graphics and Modelling7 citations
Semantic Scholar
ZrCl4-promoted facile synthesis of indole derivatives
Jumreang Tummatorn, M. Gleeson, Suppachai Krajangsri, Charnsak Thongsornkleeb +1 more
20147 citations
Semantic Scholar
Quinazoline-based human phosphodiesterase 5 inhibitors exhibited a selective vasorelaxant effect on rat isolated pulmonary arteries involving NO-sGC-cGMP pathway and calcium inhibitory effects.
Usana Chatturong, H. Martin, P. Totoson, K. Ingkaninan +7 more
2022Vascular pharmacology6 citations Open access
Semantic Scholar
Theoretical studies to estimate the skin sensitization potential of chemicals of the Schiff base domain
Duangkamol Gleeson, M. Gleeson
2020International Journal of Quantum Chemistry6 citations Open access
Semantic Scholar
The new quinazoline derivative (N2-methyl-N4-[(thiophen-2-yl)methyl]quinazoline-2,4-diamine) vasodilates isolated mesenteric arteries through endothelium-independent mechanisms and has acute hypotensive effects in Wistar rats.
Usana Chatturong, K. Chootip, H. Martin, M. Tournier-Nappey +8 more
2023European Journal of Pharmacology5 citations
Semantic Scholar
DFT Investigation of the catalytic conversion of acetic acid to acetone on the zeolite H-ZSM5
Adchatawut Konsue, M. Gleeson, Duangkamol Gleeson
2022Molecular Catalysis5 citations
Semantic Scholar
QM/MM and molecular dynamics investigation of the mechanism of covalent inhibition of TAK1 kinase.
Borvornwat Toviwek, Duangkamol Gleeson, M. Gleeson
2021Organic and biomolecular chemistry5 citations
Semantic Scholar
QM/MM Investigation for Protonation States in a Bilin Reductase PcyA-Biliverdin IXα Complex.
Eriko Iijima, M. Gleeson, M. Unno, S. Mori
2018ChemPhysChem5 citations
Semantic Scholar

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