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Docking and scoring in virtual screening for drug discovery: methods and applications

Nature reviews. Drug discovery, 2004-11, Vol.3 (11), p.935-949

2004

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Computer-aided drug discovery research at a global contract research organization

Journal of computer-aided molecular design, 2017-03, Vol.31 (3), p.309-318

Kitchen, Douglas B.

2017

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Model-driven discovery of synergistic inhibitors against E. coli and S. enterica serovar Typhimurium targeting a novel synthetic lethal pair, aldA and prpC

Frontiers in microbiology, 2015-09, Vol.6, p.958-958

2015

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Computational models to predict blood-brain barrier permeation and CNS activity

Journal of computer-aided molecular design, 2003-10, Vol.17 (10), p.643-664

2003

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Design, Synthesis, and Preclinical Efficacy of Novel Nonretinoid Antagonists of Retinol-Binding Protein 4 in the Mouse Model of Hepatic Steatosis

Journal of medicinal chemistry, 2019-06, Vol.62 (11), p.5470-5500

2019

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Early phase drug discovery: Cheminformatics and computational techniques in identifying lead series

Bioorganic & medicinal chemistry, 2012-09, Vol.20 (18), p.5324-5342

2012

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Design and Characterization of Novel Covalent Bromodomain and Extra-Terminal Domain (BET) Inhibitors Targeting a Methionine

Journal of medicinal chemistry, 2018-09, Vol.61 (18), p.8202-8211

2018

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Design, Synthesis, and Evaluation of Nonretinoid Retinol Binding Protein 4 Antagonists for the Potential Treatment of Atrophic Age-Related Macular Degeneration and Stargardt Disease

Journal of medicinal chemistry, 2014-09, Vol.57 (18), p.7731-7757

2014

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Bicyclic [3.3.0]-Octahydrocyclopenta[c]pyrrolo Antagonists of Retinol Binding Protein 4: Potential Treatment of Atrophic Age-Related Macular Degeneration and Stargardt Disease

Journal of medicinal chemistry, 2015-08, Vol.58 (15), p.5863-5888

2015

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Design, Selection, and Evaluation of a General Kinase-Focused Library

ChemMedChem, 2009-08, Vol.4 (8), p.1273-1278

2009

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The design and synthesis of novel SGLT2 inhibitors: C-glycosides with benzyltriazolopyridinone and phenylhydantoin as the aglycone moieties

Bioorganic & medicinal chemistry, 2014-07, Vol.22 (13), p.3414-3422

2014

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Discovery of Small‐Molecule Antibiotics against a Unique tRNA‐Mediated Regulation of Transcription in Gram‐Positive Bacteria

ChemMedChem, 2019-04, Vol.14 (7), p.758-769

2019

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Systems biology-guided identification of synthetic lethal gene pairs and its potential use to discover antibiotic combinations

Scientific reports, 2015-11, Vol.5 (1), p.16025-16025, Article 16025

2015

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Design and synthesis of aryl ether and sulfone hydroxamic acids as potent histone deacetylase (HDAC) inhibitors

Bioorganic & medicinal chemistry letters, 2011-01, Vol.21 (1), p.324-328

2011

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Design and Synthesis of 3-Arylisoxazoline-5-Carboxamide and 3-Arylisoxazoline-5-Acetamide Libraries as Potential Factor Xa Inhibitors

Letters in drug design & discovery, 2012-01, Vol.9 (1), p.2-7

2012

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Discovery of a new chemical series of BRD4(1) inhibitors using protein-ligand docking and structure-guided design

Bioorganic & medicinal chemistry letters, 2015-07, Vol.25 (14), p.2818-2823

2015

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4-Phenyl tetrahydroisoquinolines as dual norepinephrine and dopamine reuptake inhibitors

Bioorganic & medicinal chemistry letters, 2012-12, Vol.22 (23), p.7219-7222

2012

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Computational approaches for modeling human intestinal absorption and permeability

Journal of molecular modeling, 2006-07, Vol.12 (5), p.577-589, Article 577

2006

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5-Functionalized indazoles as glucocorticoid receptor agonists

Bioorganic & medicinal chemistry letters, 2010-05, Vol.20 (10), p.3017-3020

2010

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Gaussian fluctuation formula for electrostatic free-energy changes in solution

The Journal of chemical physics, 1991-09, Vol.95 (5), p.3627-3633

1991

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Molecular dynamics simulation of solvated protein at high pressure

Biochemistry (Easton), 1992-10, Vol.31 (41), p.10083-10093

1992

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Early phase drug discovery: Cheminformatics and computational techniques in identifying lead series : Chemoinformatics in Drug Discovery

Bioorganic & medicinal chemistry, 2012, Vol.20 (18), p.5324-5342

2012

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Cover Feature: Discovery of Small‐Molecule Antibiotics against a Unique tRNA‐Mediated Regulation of Transcription in Gram‐Positive Bacteria (ChemMedChem 7/2019)

ChemMedChem, 2019-04, Vol.14 (7), p.713-713

2019

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Molecular dynamics simulation of time-resolved fluorescence and nonequilibrium solvation of formaldehyde in water

Journal of physical chemistry (1952), 1990-05, Vol.94 (11), p.4470-4476

1990

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Docking and scoring in virtual screening for drug discovery: methods and applications

Computer-aided drug discovery research at a global contract research organization

Model-driven discovery of synergistic inhibitors against E. coli and S. enterica serovar Typhimurium targeting a novel synthetic lethal pair, aldA and prpC

Computational models to predict blood-brain barrier permeation and CNS activity

Design, Synthesis, and Preclinical Efficacy of Novel Nonretinoid Antagonists of Retinol-Binding Protein 4 in the Mouse Model of Hepatic Steatosis

Early phase drug discovery: Cheminformatics and computational techniques in identifying lead series

Design and Characterization of Novel Covalent Bromodomain and Extra-Terminal Domain (BET) Inhibitors Targeting a Methionine

Design, Synthesis, and Evaluation of Nonretinoid Retinol Binding Protein 4 Antagonists for the Potential Treatment of Atrophic Age-Related Macular Degeneration and Stargardt Disease

Bicyclic [3.3.0]-Octahydrocyclopenta[c]pyrrolo Antagonists of Retinol Binding Protein 4: Potential Treatment of Atrophic Age-Related Macular Degeneration and Stargardt Disease

Design, Selection, and Evaluation of a General Kinase-Focused Library

The design and synthesis of novel SGLT2 inhibitors: C-glycosides with benzyltriazolopyridinone and phenylhydantoin as the aglycone moieties

Discovery of Small‐Molecule Antibiotics against a Unique tRNA‐Mediated Regulation of Transcription in Gram‐Positive Bacteria

Lead Optimization toward Proof-of-Concept Tools for Huntington’s Disease within a 4‑(1H‑Pyrazol-4-yl)pyrimidine Class of Pan-JNK Inhibitors

Systems biology-guided identification of synthetic lethal gene pairs and its potential use to discover antibiotic combinations

Design and synthesis of aryl ether and sulfone hydroxamic acids as potent histone deacetylase (HDAC) inhibitors

Design and Synthesis of 3-Arylisoxazoline-5-Carboxamide and 3-Arylisoxazoline-5-Acetamide Libraries as Potential Factor Xa Inhibitors

Discovery of a new chemical series of BRD4(1) inhibitors using protein-ligand docking and structure-guided design

4-Phenyl tetrahydroisoquinolines as dual norepinephrine and dopamine reuptake inhibitors

Computational approaches for modeling human intestinal absorption and permeability

5-Functionalized indazoles as glucocorticoid receptor agonists

Gaussian fluctuation formula for electrostatic free-energy changes in solution

Molecular dynamics simulation of solvated protein at high pressure

Early phase drug discovery: Cheminformatics and computational techniques in identifying lead series : Chemoinformatics in Drug Discovery

Cover Feature: Discovery of Small‐Molecule Antibiotics against a Unique tRNA‐Mediated Regulation of Transcription in Gram‐Positive Bacteria (ChemMedChem 7/2019)

Molecular dynamics simulation of time-resolved fluorescence and nonequilibrium solvation of formaldehyde in water

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