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List of works by Matthew Paul Gleeson

Application of drug efficiency index in drug discovery: a strategy towards low therapeutic dose.

scientific article published on 22 July 2011

Assessing the drug-likeness of lamellarins, a marine-derived natural product class with diverse oncological activities

scientific article published on 28 January 2010

Computational study of EGFR inhibition: molecular dynamics studies on the active and inactive protein conformations.

scientific article

Design, synthesis and evaluation of N2,N4-diaminoquinazoline based inhibitors of phosphodiesterase type 5

scientific article published on 22 November 2018

Design, synthesis, and evaluation of the anticancer activity of 2-amino-aryl-7-aryl-benzoxazole compounds.

scientific article

Elucidating the origin of the esterase activity of human serum albumin using QM/MM calculations

scientific article published on 07 October 2014

Elucidation of Vasodilation Response and Structure Activity Relationships of ²,⁴Disubstituted Quinazoline 2,4-Diamines in a Rat Pulmonary Artery Model

scientific article published on 14 January 2019

Evaluation of the anti-malarial activity and cytotoxicity of 2,4-diamino-pyrimidine-based kinase inhibitors.

scientific article

Generation of a set of simple, interpretable ADMET rules of thumb

scientific article published on 31 January 2008

In silico identification and in vitro validation of nogalamycin N-oxide (NSC116555) as a potent anticancer compound against non-small-cell lung cancer cells

scientific article published on 15 October 2018

Insight into HIV-1 reverse transcriptase-aptamer interaction from molecular dynamics simulations

scientific article published on 30 July 2014

Insight into the reaction mechanism of cis,cis-muconate lactonizing enzymes: a DFT QM/MM study

scientific article published on 04 May 2011

Insights into the EGFR SAR of N-phenylquinazolin-4-amine-derivatives using quantum mechanical pairwise-interaction energies

scientific article published on 01 August 2019

Investigation of Factors Affecting the Performance of in silico Volume Distribution QSAR Models for Human, Rat, Mouse, Dog & Monkey

scientific article published on 02 August 2019

Mechanistic insights into the catalytic reaction of plant allene oxide synthase (pAOS) via QM and QM/MM calculations

scientific article published on 12 June 2014

Molecular dynamics investigation of psalmopeotoxin I. Probing the relationship between 3D structure, anti-malarial activity and thermal stability

scientific article published on 12 June 2010

Plasma protein binding affinity and its relationship to molecular structure: an in-silico analysis

scientific article published on 01 January 2007

Prediction of the potency of inhibitors of adenosine deaminase by QM/MM calculations.

scientific article published in September 2003

Probing the Catalytic Mechanism Involved in the Isocitrate Lyase Superfamily: Hybrid Quantum Mechanical/Molecular Mechanical Calculations on 2,3-Dimethylmalate Lyase

scientific article published on 29 July 2015

Probing the binding site characteristics of HSA: a combined molecular dynamics and cheminformatics investigation

scientific article published on 23 October 2014

Probing the links between in vitro potency, ADMET and physicochemical parameters.

scientific article published on March 2011

Probing the structural and electronic factors affecting the adsorption and reactivity of alkenes in acidic zeolites using DFT calculations and multivariate statistical methods.

scientific article published in September 2005

QM/MM Investigation for Protonation States in a Bilin Reductase PcyA-Biliverdin IXɑ Complex

scientific article published on 07 May 2018

QM/MM investigation of the reaction rates of substrates of 2,3-dimethylmalate lyase: A catabolic protein isolated from Aspergillus niger

scientific article published on 26 May 2016

Small-Molecule Dengue Virus Co-imprinting and Its Application as an Electrochemical Sensor

scientific article

Strategies for the generation, validation and application of in silico ADMET models in lead generation and optimization.

scientific article

Synthesis and evaluation of the NSCLC anti-cancer activity and physical properties of 4-aryl-N-phenylpyrimidin-2-amines.

scientific article

Synthesis of substituted 2-arylindanes from E-(2-stilbenyl)methanols via Lewis acid-mediated cyclization and nucleophililc transfer from trialkylsilyl reagents

scientific article published on 13 August 2013

Synthesis, Plasmodium falciparum Inhibitory Activity, Cytotoxicity and Solubility of N2,N4-Disubstituted Quinazoline-2,4-diamines

scientific article published on 01 January 2019

The importance of the domain of applicability in QSAR modeling

scientific article published on 18 January 2008

Theoretical Evaluation of the Reaction Mechanism of Serine Hydroxymethyltransferase

scientific article published on 03 January 2019

Theoretical Investigation of the Enantioselective [4 + 2] Cycloaddition Reaction of o-Hydroxystyrene and Azlactone

scientific article published on 20 March 2019

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

scientific article published on 19 July 2004

Towards Predicting the Cytochrome P450 Modulation: From QSAR to proteochemometric modeling

article

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