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Revealing Atropisomer Axial Chirality in Drug Discovery

ChemMedChem, 2011-03, Vol.6 (3), p.505-513

2011

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Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation

Journal of computational chemistry, 2002-12, Vol.23 (16), p.1623-1641

2002

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Fast, efficient generation of high-quality atomic charges. AM1-BCC model: I. Method

Journal of computational chemistry, 2000-01, Vol.21 (2), p.132-146

2000

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Solvated Interaction Energy (SIE) for Scoring Protein−Ligand Binding Affinities. 1. Exploring the Parameter Space

Journal of chemical information and modeling, 2007-01, Vol.47 (1), p.122-133

2007

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Preclinical Profile of BI 224436, a Novel HIV-1 Non-Catalytic-Site Integrase Inhibitor

Antimicrobial agents and chemotherapy, 2014-06, Vol.58 (6), p.3233-3244

2014

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Enantiomeric Atropisomers Inhibit HCV Polymerase and/or HIV Matrix: Characterizing Hindered Bond Rotations and Target Selectivity

Journal of medicinal chemistry, 2014-03, Vol.57 (5), p.1944-1951

2014

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Improved replicon cellular activity of non-nucleoside allosteric inhibitors of HCV NS5B polymerase: From benzimidazole to indole scaffolds

Bioorganic & medicinal chemistry letters, 2006-10, Vol.16 (19), p.4987-4993

2006

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An Analysis of the Interactions between the Sem−5 SH3 Domain and Its Ligands Using Molecular Dynamics, Free Energy Calculations, and Sequence Analysis

Journal of the American Chemical Society, 2001-05, Vol.123 (17), p.3986-3994

2001

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Minimizing the Contribution of Enterohepatic Recirculation to Clearance in Rat for the NCINI Class of Inhibitors of HIV

ACS medicinal chemistry letters, 2014-06, Vol.5 (6), p.711-716

2014

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Ligand Bioactive Conformation Plays a Critical Role in the Design of Drugs That Target the Hepatitis C Virus NS3 Protease

Journal of medicinal chemistry, 2014-03, Vol.57 (5), p.1777-1789

2014

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Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma

Bioorganic & medicinal chemistry letters, 2019-08, Vol.29 (16), p.2294-2301

2019

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Optimization of a Novel DEL Hit That Binds in the Cbl‑b SH2 Domain and Blocks Substrate Binding

ACS medicinal chemistry letters, 2024-06, Vol.15 (6), p.864-872

2024

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Conformation-Based Restrictions and Scaffold Replacements in the Design of Hepatitis C Virus Polymerase Inhibitors: Discovery of Deleobuvir (BI 207127)

Journal of medicinal chemistry, 2014-03, Vol.57 (5), p.1845-1854

2014

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Investigation on the role of the tetrazole in the binding of thiotetrazolylacetanilides with HIV-1 wild type and K103N/Y181C double mutant reverse transcriptases

Bioorganic & medicinal chemistry letters, 2009-02, Vol.19 (4), p.1199-1205

2009

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Importance of Ligand Bioactive Conformation in the Discovery of Potent Indole-Diamide Inhibitors of the Hepatitis C Virus NS5B

Journal of the American Chemical Society, 2010-11, Vol.132 (43), p.15204-15212

2010

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Integrated Strategies for Identifying Leads That Target the NS3 Helicase of the Hepatitis C Virus

Journal of medicinal chemistry, 2014-03, Vol.57 (5), p.2074-2090

2014

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Anthranilic acid-based Thumb Pocket 2 HCV NS5B polymerase inhibitors with sub-micromolar potency in the cell-based replicon assay

Bioorganic & medicinal chemistry letters, 2013-12, Vol.23 (24), p.6879-6885

2013

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Structure-based design of novel HCV NS5B thumb pocket 2 allosteric inhibitors with submicromolar gt1 replicon potency: Discovery of a quinazolinone chemotype

Bioorganic & medicinal chemistry letters, 2013-07, Vol.23 (14), p.4132-4140

2013

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Development of Specific "Drug-Like Property" Rules for Carboxylate-Containing Oral Drug Candidates

ChemMedChem, 2010-12, Vol.5 (12), p.2102-2113

2010

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Discovery of a novel series of non-nucleoside thumb pocket 2 HCV NS5B polymerase inhibitors

Bioorganic & medicinal chemistry letters, 2013-05, Vol.23 (9), p.2585-2589

2013

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Aligning Potency and Pharmacokinetic Properties for Pyridine-Based NCINIs

ACS medicinal chemistry letters, 2016-08, Vol.7 (8), p.797-801

2016

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Scaffold hopping in the rational design of novel HIV-1 non-nucleoside reverse transcriptase inhibitors

Bioorganic & medicinal chemistry letters, 2007-06, Vol.17 (12), p.3362-3366

2007

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Thiotetrazole alkynylacetanilides as potent and bioavailable non-nucleoside inhibitors of the HIV-1 wild type and K103N/Y181C double mutant reverse transcriptases

Bioorganic & medicinal chemistry letters, 2007-08, Vol.17 (16), p.4437-4441

2007

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N-Acetamideindolecarboxylic acid allosteric ‘finger-loop’ inhibitors of the hepatitis C virus NS5B polymerase: discovery and initial optimization studies

Bioorganic & medicinal chemistry letters, 2010-02, Vol.20 (3), p.857-861

2010

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Revealing Atropisomer Axial Chirality in Drug Discovery

Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation

Fast, efficient generation of high-quality atomic charges. AM1-BCC model: I. Method

Solvated Interaction Energy (SIE) for Scoring Protein−Ligand Binding Affinities. 1. Exploring the Parameter Space

Preclinical Profile of BI 224436, a Novel HIV-1 Non-Catalytic-Site Integrase Inhibitor

Enantiomeric Atropisomers Inhibit HCV Polymerase and/or HIV Matrix: Characterizing Hindered Bond Rotations and Target Selectivity

Improved replicon cellular activity of non-nucleoside allosteric inhibitors of HCV NS5B polymerase: From benzimidazole to indole scaffolds

An Analysis of the Interactions between the Sem−5 SH3 Domain and Its Ligands Using Molecular Dynamics, Free Energy Calculations, and Sequence Analysis

Minimizing the Contribution of Enterohepatic Recirculation to Clearance in Rat for the NCINI Class of Inhibitors of HIV

Ligand Bioactive Conformation Plays a Critical Role in the Design of Drugs That Target the Hepatitis C Virus NS3 Protease

Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma

Discovery of BI 224436, a Noncatalytic Site Integrase Inhibitor (NCINI) of HIV‑1

Optimization of a Novel DEL Hit That Binds in the Cbl‑b SH2 Domain and Blocks Substrate Binding

Conformation-Based Restrictions and Scaffold Replacements in the Design of Hepatitis C Virus Polymerase Inhibitors: Discovery of Deleobuvir (BI 207127)

Investigation on the role of the tetrazole in the binding of thiotetrazolylacetanilides with HIV-1 wild type and K103N/Y181C double mutant reverse transcriptases

Importance of Ligand Bioactive Conformation in the Discovery of Potent Indole-Diamide Inhibitors of the Hepatitis C Virus NS5B

Integrated Strategies for Identifying Leads That Target the NS3 Helicase of the Hepatitis C Virus

Anthranilic acid-based Thumb Pocket 2 HCV NS5B polymerase inhibitors with sub-micromolar potency in the cell-based replicon assay

Structure-based design of novel HCV NS5B thumb pocket 2 allosteric inhibitors with submicromolar gt1 replicon potency: Discovery of a quinazolinone chemotype

Development of Specific "Drug-Like Property" Rules for Carboxylate-Containing Oral Drug Candidates

Discovery of a novel series of non-nucleoside thumb pocket 2 HCV NS5B polymerase inhibitors

Aligning Potency and Pharmacokinetic Properties for Pyridine-Based NCINIs

Scaffold hopping in the rational design of novel HIV-1 non-nucleoside reverse transcriptase inhibitors

Thiotetrazole alkynylacetanilides as potent and bioavailable non-nucleoside inhibitors of the HIV-1 wild type and K103N/Y181C double mutant reverse transcriptases

N-Acetamideindolecarboxylic acid allosteric ‘finger-loop’ inhibitors of the hepatitis C virus NS5B polymerase: discovery and initial optimization studies

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