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Should medicinal chemists do molecular modelling?

Drug discovery today, 2012-06, Vol.17 (11-12), p.534-537

2012

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X-ray Crystal Structure of the Novel Enhanced-Affinity Glucocorticoid Agonist Fluticasone Furoate in the Glucocorticoid Receptor−Ligand Binding Domain

Journal of medicinal chemistry, 2008-06, Vol.51 (12), p.3349-3352

2008

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Design and x-ray crystal structures of high-potency nonsteroidal glucocorticoid agonists exploiting a novel binding site on the receptor

Proceedings of the National Academy of Sciences - PNAS, 2009-10, Vol.106 (43), p.18114-18119

2009

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A refined model for prediction of hydrogen bond acidity and basicity parameters from quantum chemical molecular descriptors

Physical chemistry chemical physics : PCCP, 2009-03, Vol.11 (10), p.1595-1603

2009

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Knowledge-Based Interaction Fingerprint Scoring: A Simple Method for Improving the Effectiveness of Fast Scoring Functions

Journal of chemical information and modeling, 2006-03, Vol.46 (2), p.686-698

2006

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Synthesis and Structure−Activity Relationships of Long-acting β2 Adrenergic Receptor Agonists Incorporating Metabolic Inactivation: An Antedrug Approach

Journal of medicinal chemistry, 2010-06, Vol.53 (11), p.4522-4530

2010

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Quantum Isostere Database: A Web-Based Tool Using Quantum Chemical Topology To Predict Bioisosteric Replacements for Drug Design

Journal of Chemical Information and Modeling, 2009-06, Vol.49 (6), p.1497-1513

2009

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Toward an ab initio fragment database for bioisosterism: Dependence of QCT properties on level of theory, conformation, and chemical environment

Journal of computational chemistry, 2009-06, Vol.30 (8), p.1300-1318

2009

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Dissociated Nonsteroidal Glucocorticoid Receptor Modulators; Discovery of the Agonist Trigger in a Tetrahydronaphthalene−Benzoxazine Series

Journal of medicinal chemistry, 2006-07, Vol.49 (14), p.4216-4231

2006

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Synthesis and Structure−Activity Relationships of Long-acting β2 Adrenergic Receptor Agonists Incorporating Arylsulfonamide Groups

Journal of medicinal chemistry, 2009-04, Vol.52 (8), p.2280-2288

2009

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Nonsteroidal Glucocorticoid Agonists: Tetrahydronaphthalenes with Alternative Steroidal A-Ring Mimetics Possessing Dissociated (Transrepression/Transactivation) Efficacy Selectivity

Journal of medicinal chemistry, 2007-12, Vol.50 (26), p.6519-6534

2007

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An Algorithm-Directed Two-Component Library Synthesized Via Solid-Phase Methodology Yielding Potent and Orally Bioavailable p38 MAP Kinase Inhibitors

Journal of medicinal chemistry, 2002-05, Vol.45 (11), p.2173-2184

2002

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Drug Rings Database with Web Interface. A Tool for Identifying Alternative Chemical Rings in Lead Discovery Programs

Journal of medicinal chemistry, 2003-07, Vol.46 (15), p.3257-3274

2003

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Analysis of Neighborhood Behavior in Lead Optimization and Array Design

Journal of Chemical Information and Modeling, 2009-02, Vol.49 (2), p.195-208

2009

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The discovery of potent and long-acting oral factor Xa inhibitors with tetrahydroisoquinoline and benzazepine P4 motifs

Bioorganic & medicinal chemistry letters, 2011-03, Vol.21 (6), p.1588-1592

2011

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Highly tractable, sub-nanomolar non-steroidal glucocorticoid receptor agonists

Bioorganic & medicinal chemistry letters, 2009-08, Vol.19 (16), p.4846-4850

2009

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Discovery of a potent series of non-steroidal non α-trifluoromethyl carbinol glucocorticoid receptor agonists with reduced lipophilicity

Bioorganic & medicinal chemistry letters, 2011-02, Vol.21 (4), p.1126-1133

2011

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Design and Synthesis of New Nonsteroidal Glucocorticoid Modulators through Application of an “Agreement Docking” Method

Journal of medicinal chemistry, 2005-07, Vol.48 (14), p.4507-4510

2005

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Aryl aminopyrazole benzamides as oral non-steroidal selective glucocorticoid receptor agonists

Bioorganic & medicinal chemistry letters, 2009, Vol.19 (1), p.158-162

2009

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Non-steroidal glucocorticoid agonists—The discovery of aryl pyrazoles as A-ring mimetics

Bioorganic & medicinal chemistry letters, 2007-09, Vol.17 (17), p.4737-4745

2007

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Retrospective Docking Study of PDE4B Ligands and an Analysis of the Behavior of Selected Scoring Functions

Journal of chemical information and modeling, 2005-07, Vol.45 (4), p.1061-1074

2005

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RPR203494 a pyrimidine analogue of the p38 inhibitor RPR200765A with an improved in vitro potency

Bioorganic & medicinal chemistry letters, 2001-03, Vol.11 (5), p.693-696

2001

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GRid-INdependent Descriptors (GRIND): A Novel Class of Alignment-Independent Three-Dimensional Molecular Descriptors

Journal of medicinal chemistry, 2000-08, Vol.43 (17), p.3233-3243

2000

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Selective ETA Antagonists. 5. Discovery and Structure−Activity Relationships of Phenoxyphenylacetic Acid Derivatives

Journal of medicinal chemistry, 2000-03, Vol.43 (5), p.900-910

2000

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Enhancing the Hit-to-Lead Properties of Lead Optimization Libraries

Journal of Chemical Information and Computer Sciences, 2000-03, Vol.40 (2), p.263-272

2000

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Should medicinal chemists do molecular modelling?

X-ray Crystal Structure of the Novel Enhanced-Affinity Glucocorticoid Agonist Fluticasone Furoate in the Glucocorticoid Receptor−Ligand Binding Domain

Design and x-ray crystal structures of high-potency nonsteroidal glucocorticoid agonists exploiting a novel binding site on the receptor

A refined model for prediction of hydrogen bond acidity and basicity parameters from quantum chemical molecular descriptors

Knowledge-Based Interaction Fingerprint Scoring: A Simple Method for Improving the Effectiveness of Fast Scoring Functions

Synthesis and Structure−Activity Relationships of Long-acting β2 Adrenergic Receptor Agonists Incorporating Metabolic Inactivation: An Antedrug Approach

Quantum Isostere Database: A Web-Based Tool Using Quantum Chemical Topology To Predict Bioisosteric Replacements for Drug Design

Toward an ab initio fragment database for bioisosterism: Dependence of QCT properties on level of theory, conformation, and chemical environment

Dissociated Nonsteroidal Glucocorticoid Receptor Modulators; Discovery of the Agonist Trigger in a Tetrahydronaphthalene−Benzoxazine Series

Synthesis and Structure−Activity Relationships of Long-acting β2 Adrenergic Receptor Agonists Incorporating Arylsulfonamide Groups

Nonsteroidal Glucocorticoid Agonists: Tetrahydronaphthalenes with Alternative Steroidal A-Ring Mimetics Possessing Dissociated (Transrepression/Transactivation) Efficacy Selectivity

An Algorithm-Directed Two-Component Library Synthesized Via Solid-Phase Methodology Yielding Potent and Orally Bioavailable p38 MAP Kinase Inhibitors

Drug Rings Database with Web Interface. A Tool for Identifying Alternative Chemical Rings in Lead Discovery Programs

Analysis of Neighborhood Behavior in Lead Optimization and Array Design

The discovery of potent and long-acting oral factor Xa inhibitors with tetrahydroisoquinoline and benzazepine P4 motifs

Highly tractable, sub-nanomolar non-steroidal glucocorticoid receptor agonists

Discovery of a potent series of non-steroidal non α-trifluoromethyl carbinol glucocorticoid receptor agonists with reduced lipophilicity

Design and Synthesis of New Nonsteroidal Glucocorticoid Modulators through Application of an “Agreement Docking” Method

Aryl aminopyrazole benzamides as oral non-steroidal selective glucocorticoid receptor agonists

Non-steroidal glucocorticoid agonists—The discovery of aryl pyrazoles as A-ring mimetics

Retrospective Docking Study of PDE4B Ligands and an Analysis of the Behavior of Selected Scoring Functions

RPR203494 a pyrimidine analogue of the p38 inhibitor RPR200765A with an improved in vitro potency

GRid-INdependent Descriptors (GRIND): A Novel Class of Alignment-Independent Three-Dimensional Molecular Descriptors

Selective ETA Antagonists. 5. Discovery and Structure−Activity Relationships of Phenoxyphenylacetic Acid Derivatives

Enhancing the Hit-to-Lead Properties of Lead Optimization Libraries

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