Generation of a Set of Simple, Interpretable ADMET Rules of Thumb von Gleeson, M. Paul

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Computational design, synthesis and biological evaluation of PDE5 inhibitors based on N2,N4-diaminoquinazoline and N2,N6-diaminopurine scaffolds von Somnarin, Thanachon, Pobsuk, Nattakarn, Chantakul, Ruttanaporn, Panklai, Teerapap, Temkitthawon, Prapapan, Hannongbua, Supa, Chootip, Krongkarn, Ingkaninan, Kornkanok, Boonyarattanakalin, Kanokthip, Gleeson, Duangkamol, Paul Gleeson, M.

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Elucidating the Origin of the Esterase Activity of Human Serum Albumin Using QM/MM Calculations von Phuangsawai, Oraphan, Hannongbua, Supa, Gleeson, M. Paul

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QM/MM Calculations in Drug Discovery: A Useful Method for Studying Binding Phenomena? von Gleeson, M. Paul, Gleeson, Duangkamol

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Probing the binding site characteristics of HSA: A combined molecular dynamics and cheminformatics investigation von Pongprayoon, Prapasiri, Gleeson, M. Paul

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Estimation of the Skin Sensitization Potential of Chemicals of the Acyl Domain Using DFT-Based Calculations von Limluan, Pichayapa, Gleeson, M. Paul, Gleeson, Duangkamol

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QM/MM As a Tool in Fragment Based Drug Discovery. A Cross-Docking, Rescoring Study of Kinase Inhibitors von Gleeson, M. Paul, Gleeson, Duangkamol

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QM/MM Investigation for Protonation States in a Bilin Reductase PcyA‐Biliverdin IXɑ Complex von Iijima, Eri, Gleeson, M. Paul, Unno, Masaki, Mori, Seiji

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QM/MM and molecular dynamics investigation of the mechanism of covalent inhibition of TAK1 kinase von Toviwek, Borvornwat, Gleeson, Duangkamol, Gleeson, M. Paul

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Theoretical Evaluation of the Reaction Mechanism of Serine Hydroxymethyltransferase von Santatiwongchai, Jirapat, Gleeson, Duangkamol, Gleeson, M. Paul

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The importance of the domain of applicability in QSAR modeling von Weaver, Shane, Gleeson, M. Paul

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Assessing the drug-likeness of lamellarins, a marine-derived natural product class with diverse oncological activities von Chittchang, Montakarn, Paul Gleeson, M., Ploypradith, Poonsakdi, Ruchirawat, Somsak

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Plasma Protein Binding Affinity and Its Relationship to Molecular Structure:  An In-silico Analysis von Gleeson, M. Paul

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Comparison of feline and human immunodeficiency virus reverse transcriptase enzymes through chemical screening and computational analysis von Thammajong, Phanicha, Aiebchun, Thitinan, Boonyarattanakalin, Kanokthip, Gleeson, Duangkamol, Pobsuk, Nattakarn, Hannongbua, Supa, Choowongkomon, Kiattawee, Gleeson, M. Paul

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Elucidation of the catalytic mechanism of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase using QM/MM calculations von Jongkon, Nathjanan, Gleeson, Duangkamol, Gleeson, M Paul

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Theoretical Investigation of the Enantioselective [4 + 2] Cycloaddition Reaction of o‑Hydroxystyrene and Azlactone von Jensupakarn, Napassorn, Gleeson, M. Paul, Gleeson, Duangkamol, Boonyarattanakalin, Kanokthip

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Design, preparation and biological evaluation of new Rociletinib-inspired analogs as irreversible EGFR inhibitors to treat non-small-cell-lung cancer von Konsue, Adchata, Lamtha, Thomanai, Gleeson, Duangkamol, Jones, Donald J.L., Britton, Robert G., Pickering, James D., Choowongkomon, Kiattawee, Gleeson, M. Paul

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Exploring the catalytic mechanism of dihydropteroate synthase: elucidating the differences between the substrate and inhibitor von Chotpatiwetchkul, Warot, Boonyarattanakalin, Kanokthip, Gleeson, Duangkamol, Gleeson, M Paul

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Generation of in-silico cytochrome P450 1A2, 2C9, 2C19, 2D6, and 3A4 inhibition QSAR models von Gleeson, M Paul, Davis, Andrew M, Chohan, Kamaldeep K, Paine, Stuart W, Boyer, Scott, Gavaghan, Claire L, Arnby, Catrin Hasselgren, Kankkonen, Cecilia, Albertson, Nan

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The new quinazoline derivative (N2-methyl-N4-[(thiophen-2-yl)methyl]quinazoline-2,4-diamine) vasodilates isolated mesenteric arteries through endothelium-independent mechanisms and... von Chatturong, Usana, Chootip, Krongkarn, Martin, Hélène, Tournier-Nappey, Maude, Ingkaninan, Kornkanok, Temkitthawon, Prapapan, Sermsenaphorn, Saharat, Somarin, Thanachon, Konsue, Adchatawut, Gleeson, M. Paul, Totoson, Perle, Demougeot, Céline

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