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The influence of the 'organizational factor' on compound quality in drug discovery

Nature reviews. Drug discovery, 2011-10, Vol.10 (10), p.749-765

2011

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Predicting protein-ligand binding affinity and correcting crystal structures with quantum mechanical calculations: lactate dehydrogenase A

Chemical science (Cambridge), 2019-02, Vol.10 (7), p.2218-2227

2019

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WizePairZ: A Novel Algorithm to Identify, Encode, and Exploit Matched Molecular Pairs with Unspecified Cores in Medicinal Chemistry

Journal of chemical information and modeling, 2010-08, Vol.50 (8), p.1350-1357

2010

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Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase

Nature chemical biology, 2008-11, Vol.4 (11), p.700-707

2008

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Optimization of Monocarboxylate Transporter 1 Blockers through Analysis and Modulation of Atropisomer Interconversion Properties

Journal of medicinal chemistry, 2007-01, Vol.50 (2), p.254-263

2007

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Turbocharging Matched Molecular Pair Analysis: Optimizing the Identification and Analysis of Pairs

Journal of chemical information and modeling, 2017-10, Vol.57 (10), p.2424-2436

2017

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Impact of ion class and time on oral drug molecular properties

MedChemComm, 2011-02, Vol.2 (2), p.91-105

2011

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WizePairZ: a novel algorithm to identify, encode, and exploit matched molecular pairs with unspecified cores in medicinal chemistry

Journal of cheminformatics, 2011-04, Vol.3 (Suppl 1), p.O9-O9, Article O9

2011

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Limitations and lessons in the use of X-ray structural information in drug design

Drug discovery today, 2008-10, Vol.13 (19), p.831-841

2008

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2-Aminopyridines as Highly Selective Inducible Nitric Oxide Synthase Inhibitors. Differential Binding Modes Dependent on Nitrogen Substitution

Journal of medicinal chemistry, 2004-06, Vol.47 (12), p.3320-3323

2004

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A High-Throughput Screening Triage Workflow to Authenticate a Novel Series of PFKFB3 Inhibitors

SLAS discovery, 2018-01, Vol.23 (1), p.11-22

2018

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Predicting protein-ligand binding affinity and correcting crystal structures with quantum mechanical calculations: lactate dehydrogenase AElectronic supplementary information (ESI) available: xyz coordinates for theoceptor complexes, and additional information as noted in the text. See DOI: 10.1039/c8sc04564j

2019-02

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Predicting protein–ligand binding affinity and correcting crystal structures with quantum mechanical calculations: lactate dehydrogenase A† †Electronic supplementary information (ESI) available: xyz coordinates for theoceptor complexes, and additional information as noted in the text. See DOI: 10.1039/c8sc04564j

Chemical science (Cambridge), 2019-01, Vol.10 (7), p.2218-2227

2019

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The discovery of novel, potent and highly selective inhibitors of inducible nitric oxide synthase (iNOS)

Bioorganic & medicinal chemistry letters, 2011-04, Vol.21 (8), p.2468-2471

2011

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ChemInform Abstract: An Efficient One-Pot Synthesis of 2-Bromo-6-aryl[5H]pyrrolo[2,3-b]pyrazines

ChemInform, 2015-07, Vol.46 (29), p.no-no

2015

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An efficient one-pot synthesis of 2-bromo-6-aryl[5H]pyrrolo[2,3-b]pyrazines

Tetrahedron letters, 2015-03, Vol.56 (12), p.1492-1495

2015

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Strategies to improve in vivo toxicology outcomes for basic candidate drug molecules

Bioorganic & medicinal chemistry letters, 2011-10, Vol.21 (19), p.5673-5679

2011

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Design driven HtL: The discovery and synthesis of new high efficacy β 2 -agonists

Bioorganic & medicinal chemistry letters, 2011-07, Vol.21 (13), p.4027-4031

2011

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Design driven HtL: The discovery and synthesis of new high efficacy beta sub(2-agonists)

Bioorganic & medicinal chemistry letters, 2011-07, Vol.21 (13), p.4027-4031

2011

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Design driven HtL: The discovery and synthesis of new high efficacy β₂-agonists

Bioorganic & medicinal chemistry letters, 2011-07, Vol.21 (13), p.4027-4031

2011

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A theoretical investigation into agonism and antagonism for the human beta-two adrenergic receptor

St-Gallay, Stephen Anthony

1996

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The influence of the 'organizational factor' on compound quality in drug discovery

Predicting protein-ligand binding affinity and correcting crystal structures with quantum mechanical calculations: lactate dehydrogenase A

WizePairZ: A Novel Algorithm to Identify, Encode, and Exploit Matched Molecular Pairs with Unspecified Cores in Medicinal Chemistry

Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase

Optimization of Monocarboxylate Transporter 1 Blockers through Analysis and Modulation of Atropisomer Interconversion Properties

Turbocharging Matched Molecular Pair Analysis: Optimizing the Identification and Analysis of Pairs

Impact of ion class and time on oral drug molecular properties

WizePairZ: a novel algorithm to identify, encode, and exploit matched molecular pairs with unspecified cores in medicinal chemistry

Limitations and lessons in the use of X-ray structural information in drug design

2-Aminopyridines as Highly Selective Inducible Nitric Oxide Synthase Inhibitors. Differential Binding Modes Dependent on Nitrogen Substitution

A High-Throughput Screening Triage Workflow to Authenticate a Novel Series of PFKFB3 Inhibitors

The discovery of novel, potent and highly selective inhibitors of inducible nitric oxide synthase (iNOS)

ChemInform Abstract: An Efficient One-Pot Synthesis of 2-Bromo-6-aryl[5H]pyrrolo[2,3-b]pyrazines

An efficient one-pot synthesis of 2-bromo-6-aryl[5H]pyrrolo[2,3-b]pyrazines

Strategies to improve in vivo toxicology outcomes for basic candidate drug molecules

Design driven HtL: The discovery and synthesis of new high efficacy β 2 -agonists

Design driven HtL: The discovery and synthesis of new high efficacy beta sub(2-agonists)

Design driven HtL: The discovery and synthesis of new high efficacy β₂-agonists

A theoretical investigation into agonism and antagonism for the human beta-two adrenergic receptor

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