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De novo prediction of polypeptide conformations using dihedral probability grid Monte Carlo methodology

Protein science, 1995-06, Vol.4 (6), p.1203-1216

1995

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Building proteins from Cα coordinates using the dihedral probability grid Monte Carlo method

Protein science, 1995-06, Vol.4 (6), p.1217-1232

1995

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Probing the role of arginines and histidines in the catalytic function and activation of yeast 3-phosphoglycerate kinase by site-directed mutagenesis

The Journal of biological chemistry, 1990-06, Vol.265 (18), p.10659-10665

1990

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Allosteric inhibition of fructose-1,6-bisphosphatase by anilinoquinazolines

Bioorganic & medicinal chemistry letters, 2001-01, Vol.11 (1), p.17-21

2001

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Protein simulations using techniques suitable for very large systems: The cell multipole method for nonbond interactions and the Newton-Euler inverse mass operator method for internal coordinate dynamics

Proteins, structure, function, and bioinformatics, 1994-11, Vol.20 (3), p.227-247

1994

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Predictions of Structural Elements for the Binding of Hin Recombinase with the hix Site of DNA

Proceedings of the National Academy of Sciences - PNAS, 1989-12, Vol.86 (24), p.9841-9845

1989

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Site-directed mutations of arginine 65 at the periphery of the active site cleft of yeast 3-phosphoglycerate kinase enhance the catalytic activity and eliminate anion-dependent activation

Protein engineering, 1991-12, Vol.4 (8), p.935-940

1991

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Assignments and structure determination of the catalytic domain of human fibroblast collagenase using 3D double and triple resonance NMR spectroscopy

Journal of biomolecular NMR, 1997-01, Vol.9 (1), p.11-24

1997

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Anilinoquinazoline Inhibitors of Fructose 1,6-Bisphosphatase Bind at a Novel Allosteric Site: Synthesis, In Vitro Characterization, and X-ray Crystallography

Journal of medicinal chemistry, 2002-08, Vol.45 (18), p.3865-3877

2002

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Human liver glycogen phosphorylase inhibitors bind at a new allosteric site

Chemistry & biology, 2000-09, Vol.7 (9), p.677-682

2000

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Achieving selectivity between highly homologous tyrosine kinases: a novel selective erbB2 inhibitor

Biochemical and biophysical research communications, 2003-07, Vol.307 (2), p.267-273

2003

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Hydroxamate inhibitors of human gelatinase B (92 kDa)

Bioorganic & medicinal chemistry letters, 1995-02, Vol.5 (4), p.349-352

1995

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Hydroxamate inhibitors of the matrix metallo-proteinases (MMPs) containing novel P 1′ heteroatom based modifications

Bioorganic & medicinal chemistry letters, 1995-02, Vol.5 (4), p.343-348

1995

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Studies of Welfare Populations: Data Collection and Research Issues

1, 2001

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On-resin N-methylation of cyclic peptides for discovery of orally bioavailable scaffolds

Nature chemical biology, 2011-09, Vol.7 (11), p.810-817

2011

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Nonclassical Size Dependence of Permeation Defines Bounds for Passive Adsorption of Large Drug Molecules

Journal of medicinal chemistry, 2017-03, Vol.60 (5), p.1665-1672

2017

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Design Principles for Intestinal Permeability of Cyclic Peptides

Methods in molecular biology (Clifton, N.J.), 2019-01, Vol.2001, p.1

Mathiowetz, Alan M

2019

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Are 2D fingerprints still valuable for drug discovery?

Physical chemistry chemical physics : PCCP, 2020-04, Vol.22 (16), p.8373-839

2020

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Probing the Physicochemical Boundaries of Cell Permeability and Oral Bioavailability in Lipophilic Macrocycles Inspired by Natural Products

Journal of medicinal chemistry, 2015-06, Vol.58 (11), p.4581-4589

2015

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A Small-Molecule Oral Agonist of the Human Glucagon-like Peptide‐1 Receptor

Journal of medicinal chemistry, 2022-06, Vol.65 (12), p.8208-8226

2022

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TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics

Journal of chemical information and modeling, 2022-02, Vol.62 (4), p.785-800

2022

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Peptide to Peptoid Substitutions Increase Cell Permeability in Cyclic Hexapeptides

Organic letters, 2015-06, Vol.17 (12), p.2928-2931

2015

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Discovery of Potent and Orally Bioavailable Macrocyclic Peptide–Peptoid Hybrid CXCR7 Modulators

Journal of medicinal chemistry, 2017-12, Vol.60 (23), p.9653-9663

2017

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A potentiator of orthosteric ligand activity at GLP-1R acts via covalent modification

Nature chemical biology, 2014-08, Vol.10 (8), p.629-631

2014

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Comprehensive Assessment of Torsional Strain in Crystal Structures of Small Molecules and Protein–Ligand Complexes using ab Initio Calculations

Journal of chemical information and modeling, 2019-10, Vol.59 (10), p.4195-4208

2019

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De novo prediction of polypeptide conformations using dihedral probability grid Monte Carlo methodology

Building proteins from Cα coordinates using the dihedral probability grid Monte Carlo method

Probing the role of arginines and histidines in the catalytic function and activation of yeast 3-phosphoglycerate kinase by site-directed mutagenesis

Allosteric inhibition of fructose-1,6-bisphosphatase by anilinoquinazolines

Protein simulations using techniques suitable for very large systems: The cell multipole method for nonbond interactions and the Newton-Euler inverse mass operator method for internal coordinate dynamics

Predictions of Structural Elements for the Binding of Hin Recombinase with the hix Site of DNA

Site-directed mutations of arginine 65 at the periphery of the active site cleft of yeast 3-phosphoglycerate kinase enhance the catalytic activity and eliminate anion-dependent activation

Assignments and structure determination of the catalytic domain of human fibroblast collagenase using 3D double and triple resonance NMR spectroscopy

Anilinoquinazoline Inhibitors of Fructose 1,6-Bisphosphatase Bind at a Novel Allosteric Site: Synthesis, In Vitro Characterization, and X-ray Crystallography

Human liver glycogen phosphorylase inhibitors bind at a new allosteric site

Achieving selectivity between highly homologous tyrosine kinases: a novel selective erbB2 inhibitor

Hydroxamate inhibitors of human gelatinase B (92 kDa)

Hydroxamate inhibitors of the matrix metallo-proteinases (MMPs) containing novel P 1′ heteroatom based modifications

Studies of Welfare Populations: Data Collection and Research Issues

On-resin N-methylation of cyclic peptides for discovery of orally bioavailable scaffolds

Nonclassical Size Dependence of Permeation Defines Bounds for Passive Adsorption of Large Drug Molecules

Design Principles for Intestinal Permeability of Cyclic Peptides

Are 2D fingerprints still valuable for drug discovery?

Probing the Physicochemical Boundaries of Cell Permeability and Oral Bioavailability in Lipophilic Macrocycles Inspired by Natural Products

A Small-Molecule Oral Agonist of the Human Glucagon-like Peptide‐1 Receptor

TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics

Peptide to Peptoid Substitutions Increase Cell Permeability in Cyclic Hexapeptides

Discovery of Potent and Orally Bioavailable Macrocyclic Peptide–Peptoid Hybrid CXCR7 Modulators

A potentiator of orthosteric ligand activity at GLP-1R acts via covalent modification

Comprehensive Assessment of Torsional Strain in Crystal Structures of Small Molecules and Protein–Ligand Complexes using ab Initio Calculations

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