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Prediction of Protein Kinase–Ligand Interactions through 2.5D Kinochemometrics

Journal of chemical information and modeling, 2017-01, Vol.57 (1), p.93-101

2017

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Kinetic profiling of novel spirobenzo-oxazinepiperidinone derivatives as equilibrative nucleoside transporter 1 inhibitors

Purinergic signalling, 2024-04, Vol.20 (2), p.193-205

2024

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Small Molecule Binding to Alzheimer Risk Factor CD33 Promotes Aβ Phagocytosis

iScience, 2019-09, Vol.19, p.110-118

2019

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Assessment of the Fragment Docking Program SEED

Journal of chemical information and modeling, 2020-10, Vol.60 (10), p.4881-4893

2020

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Discovery of an Allosteric, Inactive Conformation-Selective Inhibitor of Full-Length HPK1 Utilizing a Kinase Cascade Assay

Biochemistry (Easton), 2021-10, Vol.60 (41), p.3114-3124

2021

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Extending kinome coverage by analysis of kinase inhibitor broad profiling data

Drug discovery today, 2015-06, Vol.20 (6), p.652-658

2015

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Abstract 4791: OMO-1, a potent, highly selective, orally bioavailable, MET kinase inhibitor with a favorable preclinical toxicity profile, shows both monotherapy activity, against MET pathway-driven tumors, and EGFR TKI combination activity in acquired resistance models

Cancer research (Chicago, Ill.), 2018-07, Vol.78 (13_Supplement), p.4791-4791

2018

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Molecular mechanisms of pressure induced conformational changes in BPTI

Proteins, structure, function, and bioinformatics, 1996-08, Vol.25 (4), p.446-455

1996

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Molecular mechanisms of pressure induced conformational changes in BPTI

Proteins, structure, function, and bioinformatics, 1996-08, Vol.25 (4), p.446-455

1996

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A Proteometric Analysis of Human Kinome: Insight into Discriminant Conformation-dependent Residues

ACS chemical biology, 2015-12, Vol.10 (12), p.2827-2840

2015

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Exploring Protein Kinase Conformation Using Swarm-Enhanced Sampling Molecular Dynamics

Journal of chemical information and modeling, 2014-10, Vol.54 (10), p.2764-2775

2014

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Protocols for the Design of Kinase‐focused Compound Libraries

Molecular informatics, 2018-05, Vol.37 (5), p.e1700119-n/a

2018

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Abstract 4800: Covalent Flt3-Cys828 inhibition represents a novel therapeutic approach for the treatment of Flt3-ITD and Flt3-D835 mutant acute myeloid leukemia

Cancer research (Chicago, Ill.), 2016-07, Vol.76 (14_Supplement), p.4800-4800

2016

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Oligonucleotide Analogues with 4-Hydroxy-N-Acetylprolinol as Sugar Substitute

Chemistry : a European journal, 1997-12, Vol.3 (12), p.1997-2010

1997

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Abstract 3640: Discovery of quinazolinones as fibroblast growth factor receptor (FGFR1-4) kinase inhibitors

Cancer research (Chicago, Ill.), 2015-08, Vol.75 (15_Supplement), p.3640-3640

2015

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Abstract 3641: Identification of naphthyridines as potent inhibitors of fibroblast growth factor receptor kinase family

Cancer research (Chicago, Ill.), 2015-08, Vol.75 (15_Supplement), p.3641-3641

2015

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Abstract 1738: JNJ-42756493 is an inhibitor of FGFR-1, 2, 3 and 4 with nanomolar affinity for targeted therapy

Cancer research (Chicago, Ill.), 2014-10, Vol.74 (19_Supplement), p.1738-1738

2014

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Abstract 3229: Managing stress: Discovery of inhibitors of the atypical kinase eEF2K and the class III PI3K, VPS34

Cancer research (Chicago, Ill.), 2014-10, Vol.74 (19_Supplement), p.3229-3229

2014

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Connecting gene expression data from connectivity map and in silico target predictions for small molecule mechanism-of-action analysis

Molecular bioSystems, 2015-01, Vol.11 (1), p.86-96

2015

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Abstract 4745: Discovery of potent and selective Ros1 inhibitors with a unique DFG-out binding mode

Cancer research (Chicago, Ill.), 2014-10, Vol.74 (19_Supplement), p.4745-4745

2014

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Abstract 4748: Discovery of JNJ-42756493, a potent fibroblast growth factor receptor (FGFR) inhibitor using a fragment based approach

Cancer research (Chicago, Ill.), 2014-10, Vol.74 (19_Supplement), p.4748-4748

2014

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The Discovery of a Selective, Small Molecule Agonist for the Mas-Related Gene X1 Receptor

Journal of medicinal chemistry, 2009-02, Vol.52 (3), p.818-825

2009

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Calculation of pathways for the conformational transition between the GTP- and GDP-bound states of the Ha-ras-p21 protein: Calculations with explicit solvent simulations and comparison with calculations in vacuum

Proteins, structure, function, and bioinformatics, 1997-07, Vol.28 (3), p.434-451

1997

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5-Substituted Pyrimidines with a 1,5-Anhydro-2,3-dideoxy-d-arabino-hexitol Moiety at N-1: Synthesis, Antiviral Activity, Conformational Analysis, and Interaction with Viral Thymidine Kinase

Journal of medicinal chemistry, 1998-10, Vol.41 (22), p.4343-4353

1998

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Molecular dynamics simulation of the solution structures of Ha-ras-p21 GDP and GTP complexes: flexibility, possible hinges, and levers of the conformational transition

Biochemistry (Easton), 1995-09, Vol.34 (37), p.12038-12047

1995

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Prediction of Protein Kinase–Ligand Interactions through 2.5D Kinochemometrics

Kinetic profiling of novel spirobenzo-oxazinepiperidinone derivatives as equilibrative nucleoside transporter 1 inhibitors

Small Molecule Binding to Alzheimer Risk Factor CD33 Promotes Aβ Phagocytosis

Assessment of the Fragment Docking Program SEED

Discovery of an Allosteric, Inactive Conformation-Selective Inhibitor of Full-Length HPK1 Utilizing a Kinase Cascade Assay

Extending kinome coverage by analysis of kinase inhibitor broad profiling data

Abstract 4791: OMO-1, a potent, highly selective, orally bioavailable, MET kinase inhibitor with a favorable preclinical toxicity profile, shows both monotherapy activity, against MET pathway-driven tumors, and EGFR TKI combination activity in acquired resistance models

Molecular mechanisms of pressure induced conformational changes in BPTI

Molecular mechanisms of pressure induced conformational changes in BPTI

A Proteometric Analysis of Human Kinome: Insight into Discriminant Conformation-dependent Residues

Exploring Protein Kinase Conformation Using Swarm-Enhanced Sampling Molecular Dynamics

Protocols for the Design of Kinase‐focused Compound Libraries

Abstract 4800: Covalent Flt3-Cys828 inhibition represents a novel therapeutic approach for the treatment of Flt3-ITD and Flt3-D835 mutant acute myeloid leukemia

Oligonucleotide Analogues with 4-Hydroxy-N-Acetylprolinol as Sugar Substitute

Abstract 3640: Discovery of quinazolinones as fibroblast growth factor receptor (FGFR1-4) kinase inhibitors

Abstract 3641: Identification of naphthyridines as potent inhibitors of fibroblast growth factor receptor kinase family

Abstract 1738: JNJ-42756493 is an inhibitor of FGFR-1, 2, 3 and 4 with nanomolar affinity for targeted therapy

Abstract 3229: Managing stress: Discovery of inhibitors of the atypical kinase eEF2K and the class III PI3K, VPS34

Connecting gene expression data from connectivity map and in silico target predictions for small molecule mechanism-of-action analysis

Abstract 4745: Discovery of potent and selective Ros1 inhibitors with a unique DFG-out binding mode

Abstract 4748: Discovery of JNJ-42756493, a potent fibroblast growth factor receptor (FGFR) inhibitor using a fragment based approach

The Discovery of a Selective, Small Molecule Agonist for the Mas-Related Gene X1 Receptor

Calculation of pathways for the conformational transition between the GTP- and GDP-bound states of the Ha-ras-p21 protein: Calculations with explicit solvent simulations and comparison with calculations in vacuum

5-Substituted Pyrimidines with a 1,5-Anhydro-2,3-dideoxy-d-arabino-hexitol Moiety at N-1: Synthesis, Antiviral Activity, Conformational Analysis, and Interaction with Viral Thymidine Kinase

Molecular dynamics simulation of the solution structures of Ha-ras-p21 GDP and GTP complexes: flexibility, possible hinges, and levers of the conformational transition

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