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Knowledge Based Prediction of Ligand Binding Modes and Rational Inhibitor Design for Kinase Drug Discovery

Journal of medicinal chemistry, 2008-09, Vol.51 (17), p.5149-5171

2008

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Discovery of Clinical Candidate CEP-37440, a Selective Inhibitor of Focal Adhesion Kinase (FAK) and Anaplastic Lymphoma Kinase (ALK)

Journal of medicinal chemistry, 2016-08, Vol.59 (16), p.7478-7496

2016

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Knowledge-Based, Central Nervous System (CNS) Lead Selection and Lead Optimization for CNS Drug Discovery

ACS chemical neuroscience, 2012-01, Vol.3 (1), p.50-68

2012

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Technically Extended MultiParameter Optimization (TEMPO): An Advanced Robust Scoring Scheme To Calculate Central Nervous System Druggability and Monitor Lead Optimization

ACS chemical neuroscience, 2017-01, Vol.8 (1), p.147-154

2017

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Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1998-05, Vol.102 (21), p.3762-3772

1998

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Identification of 1-(3-(6,7-Dimethoxyquinazolin-4-yloxy)phenyl)-3-(5-(1,1,1-trifluoro-2-methylpropan-2-yl)isoxazol-3-yl)urea Hydrochloride (CEP-32496), a Highly Potent and Orally Efficacious Inhibitor of V-RAF Murine Sarcoma Viral Oncogene Homologue B1 (BRAF) V600E

Journal of medicinal chemistry, 2012-02, Vol.55 (3), p.1082-1105

2012

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Discovery of an Orally Efficacious Inhibitor of Anaplastic Lymphoma Kinase

Journal of medicinal chemistry, 2012-05, Vol.55 (10), p.4580-4593

2012

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Design, Synthesis, and Anaplastic Lymphoma Kinase (ALK) Inhibitory Activity for a Novel Series of 2,4,8,22-Tetraazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3(22),4,6,9(21),10,12,16,18-nonaene Macrocycles

Journal of medicinal chemistry, 2012-01, Vol.55 (1), p.449-464

2012

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Knowledge-based chemoinformatic approaches to drug discovery

Drug discovery today, 2006-12, Vol.11 (23), p.1107-1114

2006

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ALK Mutants in the Kinase Domain Exhibit Altered Kinase Activity and Differential Sensitivity to Small Molecule ALK Inhibitors

Biochemistry (Easton), 2009-04, Vol.48 (16), p.3600-3609

2009

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2,7-Disubstituted-pyrrolo[2,1-f][1,2,4]triazines: New Variant of an Old Template and Application to the Discovery of Anaplastic Lymphoma Kinase (ALK) Inhibitors with in Vivo Antitumor Activity

Journal of medicinal chemistry, 2011-09, Vol.54 (18), p.6328-6341

2011

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Pyrazolone-based anaplastic lymphoma kinase (ALK) inhibitors: Control of selectivity by a benzyloxy group

Bioorganic & medicinal chemistry letters, 2011-12, Vol.21 (24), p.7261-7264

2011

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Synthesis and structure–activity relationships of 1,2,3,4-tetrahydropyrido[2,3- b]pyrazines as potent and selective inhibitors of the anaplastic lymphoma kinase

Bioorganic & medicinal chemistry, 2010-06, Vol.18 (12), p.4351-4362

2010

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Design of 7-amino-6-chloro-3H-imidazo[4,5-b]pyridine scaffold from 5-chloro-2,4-diaminopyrimidine pharmacophore: identification of potent inhibitors of anaplastic lymphoma kinase

MedChemComm, 2012-09, Vol.3 (9), p.1138-1142

2012

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Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships III: Modeling hydrophobic interactions

Journal of computational chemistry, 1988-01, Vol.9 (1), p.80-90

1988

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Atomic Physicochemical Parameters for Three-Dimensional Structure-Directed Quantitative Structure-Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity

Journal of computational chemistry, 1986-08, Vol.7 (4), p.565-577

1986

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A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery. 1. A Qualitative and Quantitative Characterization of Known Drug Databases

Journal of combinatorial chemistry, 1999-01, Vol.1 (1), p.55-68

1999

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Inhibition of Matrix Metalloproteinases by Hydroxamates Containing Heteroatom-Based Modifications of the P1' Group

Journal of medicinal chemistry, 1995-07, Vol.38 (14), p.2570-2581

1995

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1,2,3-Thiadiazole substituted pyrazolones as potent KDR/VEGFR-2 kinase inhibitors

Bioorganic & medicinal chemistry letters, 2007-03, Vol.17 (6), p.1793-1798

2007

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NPM-ALK Mutants in Kinase Domain Exhibit Altered Kinase Activity and Various Sensitivity to ALK Inhibitors

Blood, 2008-11, Vol.112 (11), p.1603-1603

2008

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Prediction of Solvation Free Energies of Small Organic Molecules: Additive-Constitutive Models Based on Molecular Fingerprints and Atomic Constants

Journal of Chemical Information and Computer Sciences, 1999-03, Vol.39 (2), p.405-412

1999

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Determination of Pharmacophoric Geometry for Collagenase Inhibitors Using a Novel Computational Method and Its Verification Using Molecular Dynamics, NMR, and X-ray Crystallography

Journal of the American Chemical Society, 1995-04, Vol.117 (16), p.4671-4682

1995

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Analysis of the in vitro antiviral activity of certain ribonucleosides against parainfluenza virus using a novel computer aided receptor modeling procedure

Journal of medicinal chemistry, 1989-04, Vol.32 (4), p.746-756

1989

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Use of physicochemical parameters in distance geometry and related three-dimensional quantitative structure-activity relationships: A demonstration using Escherichia coli dihydrofolate reductase inhibitors

Journal of medicinal chemistry, 1985-03, Vol.28 (3), p.333-346

1985

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Design of 7-amino-6-chloro-3H-imidazo[4,5-b]pyridine scaffold from 5-chloro-2,4-diaminopyrimidine pharmacophore: identification of potent inhibitors of anaplastic lymphoma kinaseElectronic supplementary information (ESI) available: Experimental procedures, 1H-NMR and mass spectra data for all compounds. See DOI: 10.1039/c2md20061a

2012-08

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Knowledge Based Prediction of Ligand Binding Modes and Rational Inhibitor Design for Kinase Drug Discovery

Discovery of Clinical Candidate CEP-37440, a Selective Inhibitor of Focal Adhesion Kinase (FAK) and Anaplastic Lymphoma Kinase (ALK)

Knowledge-Based, Central Nervous System (CNS) Lead Selection and Lead Optimization for CNS Drug Discovery

Technically Extended MultiParameter Optimization (TEMPO): An Advanced Robust Scoring Scheme To Calculate Central Nervous System Druggability and Monitor Lead Optimization

Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods

Identification of 1-(3-(6,7-Dimethoxyquinazolin-4-yloxy)phenyl)-3-(5-(1,1,1-trifluoro-2-methylpropan-2-yl)isoxazol-3-yl)urea Hydrochloride (CEP-32496), a Highly Potent and Orally Efficacious Inhibitor of V-RAF Murine Sarcoma Viral Oncogene Homologue B1 (BRAF) V600E

Discovery of an Orally Efficacious Inhibitor of Anaplastic Lymphoma Kinase

Design, Synthesis, and Anaplastic Lymphoma Kinase (ALK) Inhibitory Activity for a Novel Series of 2,4,8,22-Tetraazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3(22),4,6,9(21),10,12,16,18-nonaene Macrocycles

Knowledge-based chemoinformatic approaches to drug discovery

ALK Mutants in the Kinase Domain Exhibit Altered Kinase Activity and Differential Sensitivity to Small Molecule ALK Inhibitors

2,7-Disubstituted-pyrrolo[2,1-f][1,2,4]triazines: New Variant of an Old Template and Application to the Discovery of Anaplastic Lymphoma Kinase (ALK) Inhibitors with in Vivo Antitumor Activity

Pyrazolone-based anaplastic lymphoma kinase (ALK) inhibitors: Control of selectivity by a benzyloxy group

Synthesis and structure–activity relationships of 1,2,3,4-tetrahydropyrido[2,3- b]pyrazines as potent and selective inhibitors of the anaplastic lymphoma kinase

Design of 7-amino-6-chloro-3H-imidazo[4,5-b]pyridine scaffold from 5-chloro-2,4-diaminopyrimidine pharmacophore: identification of potent inhibitors of anaplastic lymphoma kinase

Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships III: Modeling hydrophobic interactions

Atomic Physicochemical Parameters for Three-Dimensional Structure-Directed Quantitative Structure-Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity

A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery. 1. A Qualitative and Quantitative Characterization of Known Drug Databases

Inhibition of Matrix Metalloproteinases by Hydroxamates Containing Heteroatom-Based Modifications of the P1' Group

1,2,3-Thiadiazole substituted pyrazolones as potent KDR/VEGFR-2 kinase inhibitors

NPM-ALK Mutants in Kinase Domain Exhibit Altered Kinase Activity and Various Sensitivity to ALK Inhibitors

Prediction of Solvation Free Energies of Small Organic Molecules: Additive-Constitutive Models Based on Molecular Fingerprints and Atomic Constants

Determination of Pharmacophoric Geometry for Collagenase Inhibitors Using a Novel Computational Method and Its Verification Using Molecular Dynamics, NMR, and X-ray Crystallography

Analysis of the in vitro antiviral activity of certain ribonucleosides against parainfluenza virus using a novel computer aided receptor modeling procedure

Use of physicochemical parameters in distance geometry and related three-dimensional quantitative structure-activity relationships: A demonstration using Escherichia coli dihydrofolate reductase inhibitors

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