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Investigation of a Bicyclo[1.1.1]pentane as a Phenyl Replacement within an LpPLA2 Inhibitor

ACS medicinal chemistry letters, 2017-01, Vol.8 (1), p.43-48

2017

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GRAM: A True Null Model for Relative Binding Affinity Predictions

Journal of chemical information and modeling, 2020-01, Vol.60 (1), p.11-16

2020

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SPAM: A Simple Approach for Profiling Bound Water Molecules

Journal of chemical theory and computation, 2013-12, Vol.9 (12), p.5539-5549

2013

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Chemoselective One-Pot Synthesis of Functionalized Amino-azaheterocycles Enabled by COware

Organic letters, 2017-12, Vol.19 (23), p.6368-6371

2017

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Modeling the value of predictive affinity scoring in preclinical drug discovery

Current opinion in structural biology, 2018-10, Vol.52, p.103-110

2018

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Collaborating to improve the use of free-energy and other quantitative methods in drug discovery

Journal of computer-aided molecular design, 2016-12, Vol.30 (12), p.1139-1141

2016

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A Perspective on Water Site Prediction Methods for Structure Based Drug Design

Current topics in medicinal chemistry, 2017-01, Vol.17 (23), p.2599

2017

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Understanding the Selectivity of Genistein for Human Estrogen Receptor-β Using X-Ray Crystallography and Computational Methods

Structure (London), 2004-12, Vol.12 (12), p.2197-2207

2004

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CADD medicine: design is the potion that can cure my disease

Journal of computer-aided molecular design, 2017-03, Vol.31 (3), p.249-253

2017

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Design and Synthesis of Aryl Diphenolic Azoles as Potent and Selective Estrogen Receptor-β Ligands

Journal of medicinal chemistry, 2004-10, Vol.47 (21), p.5021-5040

2004

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Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2)

Journal of medicinal chemistry, 2016-12, Vol.59 (23), p.10738-10749

2016

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Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered through X‑ray Fragment Screening

Journal of medicinal chemistry, 2016-06, Vol.59 (11), p.5356-5367

2016

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ERβ Ligands. 3. Exploiting Two Binding Orientations of the 2-Phenylnaphthalene Scaffold To Achieve ERβ Selectivity

Journal of medicinal chemistry, 2005-06, Vol.48 (12), p.3953-3979

2005

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Structure-Based Design of Estrogen Receptor-β Selective Ligands

Journal of the American Chemical Society, 2004-11, Vol.126 (46), p.15106-15119

2004

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Water structure changes induced by hydrophobic and polar solutes revealed by simulations and infrared spectroscopy

The Journal of chemical physics, 2001-01, Vol.114 (4), p.1791-1796

2001

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Infrared Spectra of Amide Groups in α-Helical Proteins: Evidence for Hydrogen Bonding between Helices and Water

Journal of the American Chemical Society, 2000-10, Vol.122 (41), p.9883-9890

2000

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Acylguanidines as Small-Molecule β-Secretase Inhibitors

Journal of medicinal chemistry, 2006-10, Vol.49 (21), p.6158-6161

2006

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Novel pyrrolyl 2-aminopyridines as potent and selective human β-secretase (BACE1) inhibitors

Bioorganic & medicinal chemistry letters, 2010-04, Vol.20 (7), p.2068-2073

2010

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Hydrates and Solid-State Reactivity: A Survey of β-Lactam Antibiotics

Journal of pharmaceutical sciences, 2007-05, Vol.96 (5), p.1090-1099

2007

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Investigation of a Bicyclo[1.1.1]pentane as a Phenyl Replacement within an LpPLA 2 Inhibitor

ACS medicinal chemistry letters, 2017-01, Vol.8 (1), p.43-48

2017

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Discovery of potent, selective sulfonylfuran urea endothelial lipase inhibitors

Bioorganic & medicinal chemistry letters, 2009, Vol.19 (1), p.27-30

2009

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ERβ ligands. Part 4: Synthesis and structure–activity relationships of a series of 2-phenylquinoline derivatives

Bioorganic & medicinal chemistry letters, 2005-10, Vol.15 (20), p.4520-4525

2005

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Acylguanidine inhibitors of β-secretase : Optimization of the pyrrole ring substituents extending into the S1 and S3 substrate binding pockets

Bioorganic & medicinal chemistry letters, 2008-02, Vol.18 (3), p.1063-1066

2008

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Critical evaluation of methods to incorporate entropy loss upon binding in high-throughput docking

Proteins, structure, function, and bioinformatics, 2007-02, Vol.66 (2), p.422-435

2007

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Estrogen receptor ligands: design and synthesis of new 2-arylindene-1-ones

Bioorganic & medicinal chemistry letters, 2005-06, Vol.15 (12), p.3137-3142

2005

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Investigation of a Bicyclo[1.1.1]pentane as a Phenyl Replacement within an LpPLA2 Inhibitor

GRAM: A True Null Model for Relative Binding Affinity Predictions

SPAM: A Simple Approach for Profiling Bound Water Molecules

Chemoselective One-Pot Synthesis of Functionalized Amino-azaheterocycles Enabled by COware

Modeling the value of predictive affinity scoring in preclinical drug discovery

Collaborating to improve the use of free-energy and other quantitative methods in drug discovery

A Perspective on Water Site Prediction Methods for Structure Based Drug Design

Understanding the Selectivity of Genistein for Human Estrogen Receptor-β Using X-Ray Crystallography and Computational Methods

CADD medicine: design is the potion that can cure my disease

Design and Synthesis of Aryl Diphenolic Azoles as Potent and Selective Estrogen Receptor-β Ligands

Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2)

Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered through X‑ray Fragment Screening

ERβ Ligands. 3. Exploiting Two Binding Orientations of the 2-Phenylnaphthalene Scaffold To Achieve ERβ Selectivity

Structure-Based Design of Estrogen Receptor-β Selective Ligands

Water structure changes induced by hydrophobic and polar solutes revealed by simulations and infrared spectroscopy

Infrared Spectra of Amide Groups in α-Helical Proteins: Evidence for Hydrogen Bonding between Helices and Water

Acylguanidines as Small-Molecule β-Secretase Inhibitors

Novel pyrrolyl 2-aminopyridines as potent and selective human β-secretase (BACE1) inhibitors

Hydrates and Solid-State Reactivity: A Survey of β-Lactam Antibiotics

Investigation of a Bicyclo[1.1.1]pentane as a Phenyl Replacement within an LpPLA 2 Inhibitor

Discovery of potent, selective sulfonylfuran urea endothelial lipase inhibitors

ERβ ligands. Part 4: Synthesis and structure–activity relationships of a series of 2-phenylquinoline derivatives

Acylguanidine inhibitors of β-secretase : Optimization of the pyrrole ring substituents extending into the S1 and S3 substrate binding pockets

Critical evaluation of methods to incorporate entropy loss upon binding in high-throughput docking

Estrogen receptor ligands: design and synthesis of new 2-arylindene-1-ones

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