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High-Throughput Screen for Inhibitors of Klebsiella pneumoniae Virulence Using a Tetrahymena pyriformis Co-Culture Surrogate Host Model

ACS omega, 2022-02, Vol.7 (6), p.5401-5414

2022

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Dark chemical matter as a promising starting point for drug lead discovery

Nature chemical biology, 2015-12, Vol.11 (12), p.958-966

2015

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Dual Allosteric Inhibition of SHP2 Phosphatase

ACS chemical biology, 2018-03, Vol.13 (3), p.647-656

2018

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Interaction between the CD8 Coreceptor and Major Histocompatibility Complex Class I Stabilizes T Cell Receptor-Antigen Complexes at the Cell Surface

The Journal of biological chemistry, 2005-07, Vol.280 (30), p.27491-27501

2005

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Rethinking Molecular Similarity: Comparing Compounds on the Basis of Biological Activity

ACS chemical biology, 2012-08, Vol.7 (8), p.1399-1409

2012

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Bridging Chemical and Biological Space: “Target Fishing” Using 2D and 3D Molecular Descriptors

Journal of medicinal chemistry, 2006-11, Vol.49 (23), p.6802-6810

2006

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Biodiversity of small molecules – a new perspective in screening set selection

Drug discovery today, 2013-07, Vol.18 (13-14), p.674-680

2013

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Streamlining lead discovery by aligning in silico and high-throughput screening

Current opinion in chemical biology, 2006-08, Vol.10 (4), p.343-351

2006

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Stable, soluble T‐cell receptor molecules for crystallization and therapeutics

Protein engineering, 2003-09, Vol.16 (9), p.707-711

2003

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Enhanced immunogenicity of CTL antigens through mutation of the CD8 binding MHC class I invariant region

European journal of immunology, 2007-05, Vol.37 (5), p.1323-1333

2007

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CHEMGENIE: integration of chemogenomics data for applications in chemical biology

Drug discovery today, 2018-01, Vol.23 (1), p.151-160

2018

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Enrichment of High-Throughput Screening Data with Increasing Levels of Noise Using Support Vector Machines, Recursive Partitioning, and Laplacian-Modified Naive Bayesian Classifiers

Journal of chemical information and modeling, 2006-01, Vol.46 (1), p.193-200

2006

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Linking High-Throughput Screens to Identify MoAs and Novel Inhibitors of Mycobacterium tuberculosis Dihydrofolate Reductase

ACS chemical biology, 2017-09, Vol.12 (9), p.2448-2456

2017

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Potent, Selective, and Orally Bioavailable Inhibitors of VPS34 Provide Chemical Tools to Modulate Autophagy in Vivo

ACS medicinal chemistry letters, 2016-01, Vol.7 (1), p.72-76

2016

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A 3D Similarity Method for Scaffold Hopping from Known Drugs or Natural Ligands to New Chemotypes

Journal of medicinal chemistry, 2004-12, Vol.47 (25), p.6144-6159

2004

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The CD8 T Cell Coreceptor Exhibits Disproportionate Biological Activity at Extremely Low Binding Affinities

The Journal of biological chemistry, 2003-07, Vol.278 (27), p.24285-24293

2003

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Finding More Needles in the Haystack: A Simple and Efficient Method for Improving High-Throughput Docking Results

Journal of medicinal chemistry, 2004-05, Vol.47 (11), p.2743-2749

2004

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A Stochastic Algorithm for Global Optimization and for Best Populations: A Test Case of Side Chains in Proteins

Proceedings of the National Academy of Sciences - PNAS, 2002-01, Vol.99 (2), p.703-708

2002

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Combination of a Naive Bayes Classifier with Consensus Scoring Improves Enrichment of High-Throughput Docking Results

Journal of medicinal chemistry, 2004-08, Vol.47 (18), p.4356-4359

2004

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Application of Machine Learning To Improve the Results of High-Throughput Docking Against the HIV-1 Protease

Journal of Chemical Information and Computer Sciences, 2004-11, Vol.44 (6), p.2216-2224

2004

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Enrichment of extremely noisy high-throughput screening data using a naïve Bayes classifier

Journal of biomolecular screening, 2004-02, Vol.9 (1), p.32-36

2004

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Flexible 3D pharmacophores as descriptors of dynamic biological space

Journal of molecular graphics & modelling, 2007-10, Vol.26 (3), p.622-633

2007

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Identification of Ligand Binding Sites on Proteins Using a Multi-Scale Approach

Journal of the American Chemical Society, 2002-03, Vol.124 (10), p.2337-2344

2002

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Computational design and crystal structure of an enhanced affinity mutant human CD8 αα coreceptor

Proteins, structure, function, and bioinformatics, 2007-04, Vol.67 (1), p.65-74

2007

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High-Throughput Screen for Inhibitors of Klebsiella pneumoniae Virulence Using a Tetrahymena pyriformis Co-Culture Surrogate Host Model

Dark chemical matter as a promising starting point for drug lead discovery

Dual Allosteric Inhibition of SHP2 Phosphatase

Interaction between the CD8 Coreceptor and Major Histocompatibility Complex Class I Stabilizes T Cell Receptor-Antigen Complexes at the Cell Surface

Rethinking Molecular Similarity: Comparing Compounds on the Basis of Biological Activity

Bridging Chemical and Biological Space: “Target Fishing” Using 2D and 3D Molecular Descriptors

Biodiversity of small molecules – a new perspective in screening set selection

Streamlining lead discovery by aligning in silico and high-throughput screening

Stable, soluble T‐cell receptor molecules for crystallization and therapeutics

Enhanced immunogenicity of CTL antigens through mutation of the CD8 binding MHC class I invariant region

CHEMGENIE: integration of chemogenomics data for applications in chemical biology

Enrichment of High-Throughput Screening Data with Increasing Levels of Noise Using Support Vector Machines, Recursive Partitioning, and Laplacian-Modified Naive Bayesian Classifiers

Linking High-Throughput Screens to Identify MoAs and Novel Inhibitors of Mycobacterium tuberculosis Dihydrofolate Reductase

Potent, Selective, and Orally Bioavailable Inhibitors of VPS34 Provide Chemical Tools to Modulate Autophagy in Vivo

A 3D Similarity Method for Scaffold Hopping from Known Drugs or Natural Ligands to New Chemotypes

The CD8 T Cell Coreceptor Exhibits Disproportionate Biological Activity at Extremely Low Binding Affinities

Finding More Needles in the Haystack: A Simple and Efficient Method for Improving High-Throughput Docking Results

A Stochastic Algorithm for Global Optimization and for Best Populations: A Test Case of Side Chains in Proteins

Combination of a Naive Bayes Classifier with Consensus Scoring Improves Enrichment of High-Throughput Docking Results

Application of Machine Learning To Improve the Results of High-Throughput Docking Against the HIV-1 Protease

Enrichment of extremely noisy high-throughput screening data using a naïve Bayes classifier

Flexible 3D pharmacophores as descriptors of dynamic biological space

Identification of Ligand Binding Sites on Proteins Using a Multi-Scale Approach

Computational design and crystal structure of an enhanced affinity mutant human CD8 αα coreceptor

Prospective Assessment of Virtual Screening Heuristics Derived Using a Novel Fusion Score

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