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Ligand Binding Efficiency: Trends, Physical Basis, and Implications

Journal of medicinal chemistry, 2008-04, Vol.51 (8), p.2432-2438

2008

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Inhibitor Bound Dengue NS2B-NS3pro Reveals Multiple Dynamic Binding Modes

Biochemistry (Easton), 2018-03, Vol.57 (10), p.1591-1602

2018

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A two-state homology model of the hERG K + channel: application to ligand binding

Bioorganic & medicinal chemistry letters, 2005-03, Vol.15 (6), p.1737-1741

2005

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Macrocyclic BACE inhibitors: Optimization of a micromolar hit to nanomolar leads

Bioorganic & medicinal chemistry letters, 2010-05, Vol.20 (10), p.3158-3160

2010

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The role of molecular size in ligand efficiency

Bioorganic & medicinal chemistry letters, 2007-08, Vol.17 (15), p.4258-4261

2007

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Noncovalent Self-Assembly of Bicyclo[4.2.2]diketopiperazines: Influence of Saturation in the Bridging Carbacyclic Ring

Organic letters, 2004-02, Vol.6 (3), p.309-312

2004

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Collagen-Related Peptides: Self-Assembly of Short, Single Strands into a Functional Biomaterial of Micrometer Scale

Journal of the American Chemical Society, 2007-02, Vol.129 (8), p.2202-2203

2007

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Designing a Diverse High-Quality Library for Crystallography-Based FBDD Screening

Methods in Enzymology, 2011, Vol.493, p.3-20

2011

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2-Amino-3,4-dihydroquinazolines as Inhibitors of BACE-1 (β-Site APP Cleaving Enzyme): Use of Structure Based Design to Convert a Micromolar Hit into a Nanomolar Lead

Journal of medicinal chemistry, 2007-09, Vol.50 (18), p.4261-4264

2007

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Electron Density Guided Fragment-Based Lead Discovery of Ketohexokinase Inhibitors

Journal of medicinal chemistry, 2010-11, Vol.53 (22), p.7979-7991

2010

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Calculation of the Binding Affinity of β-Secretase Inhibitors Using the Linear Interaction Energy Method

Journal of medicinal chemistry, 2003-05, Vol.46 (11), p.2074-2082

2003

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Hit triage using efficiency indices after screening of compound libraries in drug discovery

Current topics in medicinal chemistry, 2009-12, Vol.9 (18), p.1718

2009

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Potent, nonpeptide inhibitors of human mast cell tryptase. Synthesis and biological evaluation of novel spirocyclic piperidine amide derivatives

Bioorganic & medicinal chemistry, 2008-03, Vol.18 (6), p.2114-2121

2008

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Discovery of piperidine carboxamide TRPV1 antagonists

Bioorganic & medicinal chemistry, 2008-08, Vol.18 (16), p.4569-4572

2008

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Recoupling of Heteronuclear Dipolar Interactions with Rotational-Echo Double-Resonance at High Magic-Angle Spinning Frequencies

Journal of magnetic resonance (1997), 2000-09, Vol.146 (1), p.132-139

2000

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Defining Privileged Reagents Using Subsimilarity Comparison

Journal of Chemical Information and Computer Sciences, 2004-09, Vol.44 (5), p.1810-1815

2004

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Synthesis and biological evaluation of type VI β-turn templated RGD peptidomimetics

Bioorganic & medicinal chemistry letters, 2006-08, Vol.16 (15), p.3971-3974

2006

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Linear interaction energy models for β-secretase (BACE) inhibitors: Role of van der Waals, electrostatic, and continuum-solvation terms

Journal of molecular graphics & modelling, 2006-05, Vol.24 (6), p.475-484

2006

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Piperidine-containing β-arylpropionic acids as potent antagonists of αvβ3/αvβ5 integrins

Bioorganic & medicinal chemistry letters, 2004-10, Vol.14 (20), p.5227-5232

2004

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A Web-based chemoinformatics system for drug discovery

Methods in molecular biology (Clifton, N.J.), 2004, Vol.275, p.65

2004

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Frequency Selective Heteronuclear Dipolar Recoupling in Rotating Solids: Accurate 13C−15N Distance Measurements in Uniformly 13C,15N-labeled Peptides

Journal of the American Chemical Society, 2001-04, Vol.123 (15), p.3507-3519

2001

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Measurement of Dipolar Couplings in a Uniformly 13C,15N-Labeled Membrane Protein: Distances between the Schiff Base and Aspartic Acids in the Active Site of Bacteriorhodopsin

Journal of the American Chemical Society, 2001-12, Vol.123 (51), p.12929-12930

2001

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Chemical Information Based Scaling of Molecular Descriptors: A Universal Chemical Scale for Library Design and Analysis

Journal of Chemical Information and Computer Sciences, 2002-07, Vol.42 (4), p.879-884

2002

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Measurement of Dipolar Couplings in a Uniformly 13 C, 15 N-Labeled Membrane Protein: Distances between the Schiff Base and Aspartic Acids in the Active Site of Bacteriorhodopsin

Journal of the American Chemical Society, 2001-12, Vol.123 (51), p.12929-12930

2001

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Frequency Selective Heteronuclear Dipolar Recoupling in Rotating Solids: Accurate 13 C− 15 N Distance Measurements in Uniformly 13 C, 15 N-labeled Peptides

Journal of the American Chemical Society, 2001-04, Vol.123 (15), p.3507-3519

2001

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Ligand Binding Efficiency: Trends, Physical Basis, and Implications

Inhibitor Bound Dengue NS2B-NS3pro Reveals Multiple Dynamic Binding Modes

A two-state homology model of the hERG K + channel: application to ligand binding

Macrocyclic BACE inhibitors: Optimization of a micromolar hit to nanomolar leads

The role of molecular size in ligand efficiency

Noncovalent Self-Assembly of Bicyclo[4.2.2]diketopiperazines: Influence of Saturation in the Bridging Carbacyclic Ring

Collagen-Related Peptides: Self-Assembly of Short, Single Strands into a Functional Biomaterial of Micrometer Scale

Designing a Diverse High-Quality Library for Crystallography-Based FBDD Screening

2-Amino-3,4-dihydroquinazolines as Inhibitors of BACE-1 (β-Site APP Cleaving Enzyme): Use of Structure Based Design to Convert a Micromolar Hit into a Nanomolar Lead

Electron Density Guided Fragment-Based Lead Discovery of Ketohexokinase Inhibitors

Calculation of the Binding Affinity of β-Secretase Inhibitors Using the Linear Interaction Energy Method

Hit triage using efficiency indices after screening of compound libraries in drug discovery

Potent, nonpeptide inhibitors of human mast cell tryptase. Synthesis and biological evaluation of novel spirocyclic piperidine amide derivatives

Discovery of piperidine carboxamide TRPV1 antagonists

Recoupling of Heteronuclear Dipolar Interactions with Rotational-Echo Double-Resonance at High Magic-Angle Spinning Frequencies

Defining Privileged Reagents Using Subsimilarity Comparison

Synthesis and biological evaluation of type VI β-turn templated RGD peptidomimetics

Linear interaction energy models for β-secretase (BACE) inhibitors: Role of van der Waals, electrostatic, and continuum-solvation terms

Piperidine-containing β-arylpropionic acids as potent antagonists of αvβ3/αvβ5 integrins

A Web-based chemoinformatics system for drug discovery

Frequency Selective Heteronuclear Dipolar Recoupling in Rotating Solids: Accurate 13C−15N Distance Measurements in Uniformly 13C,15N-labeled Peptides

Measurement of Dipolar Couplings in a Uniformly 13C,15N-Labeled Membrane Protein: Distances between the Schiff Base and Aspartic Acids in the Active Site of Bacteriorhodopsin

Chemical Information Based Scaling of Molecular Descriptors: A Universal Chemical Scale for Library Design and Analysis

Measurement of Dipolar Couplings in a Uniformly 13 C, 15 N-Labeled Membrane Protein: Distances between the Schiff Base and Aspartic Acids in the Active Site of Bacteriorhodopsin

Frequency Selective Heteronuclear Dipolar Recoupling in Rotating Solids: Accurate 13 C− 15 N Distance Measurements in Uniformly 13 C, 15 N-labeled Peptides

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