4.6 Review

Recent Advances of DprE1 Inhibitors against Mycobacterium tuberculosis: Computational Analysis of Physicochemical and ADMET Properties

Related references

Note: Only part of the references are listed.
Article Chemistry, Multidisciplinary

Discovery of novel DprE1 inhibitors via computational bioactivity fingerprints and structure-based virtual screening

Xue-ping Hu et al.

Summary: This study utilized an integrated molecular modeling strategy to identify two lead compounds that could inhibit DprE1 and showed inhibitory activity against Mycobacterium tuberculosis in vitro, with low cytotoxicity against mouse embryo fibroblast NIH-3T3 cells. This research provides an effective strategy for discovering novel anti-TB lead compounds.

ACTA PHARMACOLOGICA SINICA (2022)

Article Chemistry, Medicinal

Efficient Synthesis of Benzothiazinone Analogues with Activity against Intracellular Mycobacterium tuberculosis

Adrian Richter et al.

Summary: 8-Nitrobenzothiazinones (BTZs) are a promising class of antimycobacterial agents currently being investigated in clinical trials. A new synthetic pathway has been established to synthesize various analogues of BTZs, allowing the replacement of the sulphur atom by oxygen or nitrogen. A total of 36 analogues were synthesized and tested for their potential activity against Mycobacterium tuberculosis (Mtb) in in vitro assays.

CHEMMEDCHEM (2022)

Article Chemistry, Medicinal

Exploring disordered loops in DprE1 provides a functional site to combat drug-resistance in Mycobacterium strains

Jiyuan Liu et al.

Summary: Leu317 in DprE1 was identified as a new functional site to combat drug resistance in Mycobacterium strains. The compound LZDT1 showed increased potency in inhibiting DprE1 and killing drug-sensitive/-resistant Mycobacterium strains. New leads like LZDT10 with reduced Cys387-dependence were also produced.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2022)

Article Biochemistry & Molecular Biology

The Veterinary Anti-Parasitic Selamectin Is a Novel Inhibitor of the Mycobacterium tuberculosis DprE1 Enzyme

Jose Manuel Ezquerra-Aznarez et al.

Summary: Avermectins, macrocyclic lactones with anthelmintic activity, have been found to be effective against Mycobacterium tuberculosis, particularly strains carrying mutations in the DprE1 gene. While biochemical assays confirmed the interaction of selamectin with DprE1, the compound may have multiple targets in inhibiting mycobacterial growth, as evidenced by discrepancies in mutant strain phenotypic assays and lipid profiles.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2022)

Article Chemistry, Medicinal

Identification of thiophene-benzenesulfonamide derivatives for the treatment of multidrug-resistant tuberculosis

Rongfei Qin et al.

Summary: A series of thiophene-benzenesulfonamide derivatives were designed and synthesized to explore their structure-activity relationship as antituberculosis agents. Compound 17b showed improved activity compared to the lead compounds, displaying good intracellular antimycobacterial activity and favorable drug properties.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2022)

Article Chemistry, Medicinal

Development of Predictive Classification Models for Whole Cell Antimycobacterial Activity of Benzothiazinones

Sebastian Schieferdecker et al.

Summary: In this study, a set of BTZs were synthesized and evaluated for their antimycobacterial activity. High potency was achieved through piperidine and piperazine substitutions, and promising candidates were identified. It was found that target inhibition is not the only requirement for suitable antimycobacterial agents. Extensively validated machine learning models successfully predicted whole cell activity class.

JOURNAL OF MEDICINAL CHEMISTRY (2022)

Article Chemistry, Medicinal

Development of 6-Methanesulfonyl-8-nitrobenzothiazinone Based Antitubercular Agents

Rui Shi et al.

Summary: This study found that by introducing a methanesulfonyl substituent at the 6-position, the physicochemical properties of 8-nitrobenzothiazinone derivatives (BTZs) can be improved, leading to increased aqueous solubility and metabolic stability. Among these derivatives, MsPBTZ169 and compounds 2 and 8 showed low minimum inhibitory concentrations (MICs), indicating high antitubercular activity.

ACS MEDICINAL CHEMISTRY LETTERS (2022)

Article Chemistry, Medicinal

Identification of novel benzothiopyranones with ester and amide motifs derived from active metabolite as promising leads against Mycobacterium tuberculosis

Peng Li et al.

Summary: Novel benzothiopyranones derived from an active metabolite of an anti-TB agent were evaluated for their biological activities against Mycobacterium tuberculosis strains. Compounds with acyl, sulfonyl, and phosphoryl groups showed potent inhibitory activity against M. tuberculosis and low cytotoxicity. Further evaluation is ongoing for the discovery of promising anti-TB agents.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2021)

Article Chemistry, Medicinal

8-cyanobenzothiazinone analogs with potent antitubercular activity

Gang Zhang et al.

Summary: This study introduced a new class of antitubercular agents, 8-cyanobenzothiazinone, as a potential replacement for the aryl nitro group in 8-nitrobenzothiazinones, showing potent activity and improved pharmacokinetic properties. The results suggest that the nitro group in benzothiazinones can be successfully replaced with a nitrile to maintain useful activity and favorable pharmacokinetic properties.

MEDICINAL CHEMISTRY RESEARCH (2021)

Article Chemistry, Medicinal

Structural and Activity Relationships of 6-Sulfonyl-8-Nitrobenzothiazinones as Antitubercular Agents

Dongguang Fan et al.

Summary: By designing and synthesizing a series of 6-methanesulfonyl substituted BTZ analogues and introducing five-member aromatic heterocycles as linkers, we discovered a number of BTZ derived compounds with potent antitubercular activity, with two optimized compounds exhibiting increased aqueous solubility and stability.

JOURNAL OF MEDICINAL CHEMISTRY (2021)

Article Chemistry, Medicinal

Discovery of Novel Thiophene-arylamide Derivatives as DprE1 Inhibitors with Potent Antimycobacterial Activities

Pengxu Wang et al.

Summary: In this study, a series of novel thiophene-arylamide compounds were designed and synthesized through a structure-based scaffold hopping strategy, showing potent antimycobacterial activity and low cytotoxicity. The representative compound 25a demonstrated significant bactericidal activity in an acute mouse model of tuberculosis.

JOURNAL OF MEDICINAL CHEMISTRY (2021)

Review Immunology

Tuberculosis Drug Discovery: A Decade of Hit Assessment for Defined Targets

Sangmi Oh et al.

Summary: Despite over two decades since the first genome sequence of Mycobacterium tuberculosis (Mtb) was published, target-based approaches have not yielded successful drugs in clinical testing. Whole-cell screening combined with elucidation of the mechanism of action remains the most effective method for progressing inhibitors into the tuberculosis drug discovery pipeline. This review discusses scaffolds identified in the past decade from screenings of small molecule libraries against Mtb, and describes the pharmacophore through structure-activity relationship studies.

FRONTIERS IN CELLULAR AND INFECTION MICROBIOLOGY (2021)

Article Microbiology

Comparative Analysis of Pharmacodynamics in the C3HeB/FeJ Mouse Tuberculosis Model for DprE1 Inhibitors TBA-7371, PBTZ169, and OPC-167832

Gregory T. Robertson et al.

Summary: The study evaluated the efficacy of three DprE1 inhibitors in a mouse tuberculosis model, showing significant effects after 2 months of treatment. OPC-167832 demonstrated superior efficacy at low dose levels, possibly due to its low MIC, favorable distribution, and sustained retention in lesion tissue.

ANTIMICROBIAL AGENTS AND CHEMOTHERAPY (2021)

Article Chemistry, Medicinal

Design, synthesis and biological activity of N-(amino)piperazine-containing benzothiazinones against Mycobacterium tuberculosis

Apeng Wang et al.

Summary: A series of novel benzothiazinone derivatives containing a N-(amino)piperazine moiety, based on the structure of WAP-1902 discovered in the lab, were designed and synthesized as new anti-TB agents. Many compounds showed excellent in vitro activity against drug-sensitive MTB strain H37Rv and multidrug-resistant clinical isolates, with good safety index. Compound 1o, in particular, displayed low hERG cardiac toxicity and acceptable oral pharmacokinetic profiles, indicating its potential as a lead compound for future antitubercular drug discovery.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2021)

Article Chemistry, Medicinal

Synthesis, structural characterization and antimycobacterial evaluation of several halogenated non-nitro benzothiazinones

Balungile Madikizela et al.

Summary: The study reports on the limited effectiveness of halogenated nitro-free BTZs against tuberculosis, suggesting that further investigation in this direction may not be a promising approach.

MEDICINAL CHEMISTRY RESEARCH (2021)

Article Chemistry, Multidisciplinary

Chemical Space Exploration of DprE1 Inhibitors Using Chemoinformatics and Artificial Intelligence

Sonali Chhabra et al.

Summary: This study delves into the chemogenomic space of DprE1 inhibitors, revealing their lipophilic character and biological activity against the disease, providing crucial insights for the discovery of novel drug targets for Mycobacterium tuberculosis.

ACS OMEGA (2021)

Review Pharmacology & Pharmacy

The quest for the holy grail: new antitubercular chemical entities, targets and strategies

Stanislav Huszar et al.

DRUG DISCOVERY TODAY (2020)

Article Medicine, General & Internal

Treatment of Highly Drug-Resistant Pulmonary Tuberculosis

Francesca Conradie et al.

NEW ENGLAND JOURNAL OF MEDICINE (2020)

Article Microbiology

OPC-167832, a Novel Carbostyril Derivative with Potent Antituberculosis Activity as a DprE1 Inhibitor

Norimitsu Hariguchi et al.

ANTIMICROBIAL AGENTS AND CHEMOTHERAPY (2020)

Review Chemistry, Multidisciplinary

Promiscuous Targets for Antitubercular Drug Discovery: The Paradigm of DprE1 and MmpL3

Giulia Degiacomi et al.

APPLIED SCIENCES-BASEL (2020)

Article Chemistry, Medicinal

Molecule Property Analyses of Active Compounds for Mycobacterium tuberculosis

Vadim Makarov et al.

JOURNAL OF MEDICINAL CHEMISTRY (2020)

Article Chemistry, Medicinal

Facts, Patterns, and Principles in Drug Discovery: Appraising the Rule of 5 with Measured Physicochemical Data

Christopher P. Tinworth et al.

JOURNAL OF MEDICINAL CHEMISTRY (2020)

Article Chemistry, Medicinal

Identification of 2-((2,3-dihydrobenzo [b] [1,4] dioxin-6-yl)amino)-N-phenylpropanamides as a novel class of potent DprE1 inhibitors

Benjamin C. Whitehurst et al.

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2020)

Article Chemistry, Medicinal

Identification of benzothiazinones containing 2-benzyl-2,7-diazaspiro [3.5]nonane moieties as new antitubercular agents

Apeng Wang et al.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2020)

Review Chemistry, Medicinal

hERG toxicity assessment: Useful guidelines for drug design

Amanda Garrido et al.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2020)

Article Biochemistry & Molecular Biology

Design, synthesis and antimycobacterial activity of new benzothiazinones inspired by rifampicin/rifapentine

Apeng Wang et al.

BIOORGANIC CHEMISTRY (2020)

Article Chemistry, Medicinal

Design, synthesis and evaluation of covalent inhibitors of DprE1 as antitubercular agents

Lingfeng Liu et al.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2020)

Article Chemistry, Multidisciplinary

Design, synthesis and antimycobacterial activity of novel nitrobenzamide derivatives

Hongjian Wang et al.

CHINESE CHEMICAL LETTERS (2019)

Article Chemistry, Medicinal

Scaffold Morphing To Identify Novel DprE1 Inhibitors with Antimycobacterial Activity

M. R. Manjunatha et al.

ACS MEDICINAL CHEMISTRY LETTERS (2019)

Article Chemistry, Medicinal

hERG optimizations of IMB1603, discovery of alternative benzothiazinones as new antitubercular agents

Kai Lv et al.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2019)

Article Chemistry, Medicinal

Identification of benzothiazinones containing an oxime functional moiety as new anti-tuberculosis agents

Apeng Wang et al.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2019)

Article Chemistry, Medicinal

Nitro-Group-Containing Drugs

Kunal Nepali et al.

JOURNAL OF MEDICINAL CHEMISTRY (2019)

Article Microbiology

Metabolism of SKLB-TB1001, a Potent Antituberculosis Agent, in Animals

Lu Xiong et al.

ANTIMICROBIAL AGENTS AND CHEMOTHERAPY (2018)

Review Chemistry, Multidisciplinary

Hit Generation in TB Drug Discovery: From Genome to Granuloma

Tianao Yuan et al.

CHEMICAL REVIEWS (2018)

Article Pharmacology & Pharmacy

Therapeutic potential of promiscuous targets in Mycobacterium tuberculosis

Bei Shi Lee et al.

CURRENT OPINION IN PHARMACOLOGY (2018)

Review Chemistry, Medicinal

Drug discovery in tuberculosis. New drug targets and antimycobacterial agents

Andre Campanico et al.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2018)

Article Chemistry, Medicinal

Design, synthesis and antitubercular evaluation of benzothiazinones containing a piperidine moiety

Kai Lv et al.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2018)

Article Chemistry, Medicinal

Overview of the Development of DprE1 Inhibitors for Combating the Menace of Tuberculosis

Rupesh V. Chikhale et al.

JOURNAL OF MEDICINAL CHEMISTRY (2018)

Article Chemistry, Medicinal

Identification of N-Benzyl 3,5-Dinitrobenzamides Derived from PBTZ169 as Antitubercular Agents

Linhu Li et al.

ACS MEDICINAL CHEMISTRY LETTERS (2018)

Article Chemistry, Multidisciplinary

A large comparison of integrated SAR/QSAR models of the Ames test for mutagenicity($)

E. Benfenati et al.

SAR AND QSAR IN ENVIRONMENTAL RESEARCH (2018)

Article Biochemistry & Molecular Biology

Fluorescent Benzothiazinone Analogues Efficiently and Selectively Label Dpre1 in Mycobacteria and Actinobacteria

Raphael Sommer et al.

ACS CHEMICAL BIOLOGY (2018)

Article Chemistry, Medicinal

Identification and Profiling of Hydantoins-A Novel Class of Potent Antimycobacterial DprE1 Inhibitors

Maciej K. Rogacki et al.

JOURNAL OF MEDICINAL CHEMISTRY (2018)

Review Biochemistry & Molecular Biology

Seven Year Itch: Pan-Assay Interference Compounds (PAINS) in 2017-Utility and Limitations

Jonathan B. Baell et al.

ACS CHEMICAL BIOLOGY (2018)

Article Chemistry, Medicinal

Phantom PAINS: Problems with the Utility of Alerts for Pan-Assay INterference CompoundS

Stephen J. Capuzzi et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2017)

Article Chemistry, Medicinal

Identification of Better Pharmacokinetic Benzothiazinone Derivatives as New Antitubercular Agents

Kai Lv et al.

ACS MEDICINAL CHEMISTRY LETTERS (2017)

Article Chemistry, Multidisciplinary

Determinants of the Inhibition of DprE1 and CYP2C9 by Antitubercular Thiophenes

Renhe Liu et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)

Review Pharmacology & Pharmacy

Structural studies of Mycobacterium tuberculosis DprE1 interacting with its inhabitors

Jeremie Piton et al.

DRUG DISCOVERY TODAY (2017)

Review Pharmacology & Pharmacy

Pharmacogenomics of the cytochrome P450 2C family: impacts of amino acid variations on drug metabolism

Adriana Isvoran et al.

DRUG DISCOVERY TODAY (2017)

Article Chemistry, Medicinal

How Beyond Rule of 5 Drugs and Clinical Candidates Bind to Their Targets

Bradley C. Doak et al.

JOURNAL OF MEDICINAL CHEMISTRY (2016)

Review Pharmacology & Pharmacy

Molecular inflation, attrition and the rule of five

Paul D. Leeson

ADVANCED DRUG DELIVERY REVIEWS (2016)

Review Pharmacology & Pharmacy

Cell permeability beyond the rule of 5

Par Matsson et al.

ADVANCED DRUG DELIVERY REVIEWS (2016)

Article Medicine, General & Internal

Tuberculosis

Madhukar Pai et al.

NATURE REVIEWS DISEASE PRIMERS (2016)

Article Biochemistry & Molecular Biology

DprE1 Is a Vulnerable Tuberculosis Drug Target Due to Its Cell Wall Localization

Miroslav Brecik et al.

ACS CHEMICAL BIOLOGY (2015)

Review Pharmacology & Pharmacy

In vitro, in silico and integrated strategies for the estimation of plasma protein binding. A review

George Lambrinidis et al.

ADVANCED DRUG DELIVERY REVIEWS (2015)

Article Microbiology

The 8-Pyrrole-Benzothiazinones Are Noncovalent Inhibitors of DprE1 from Mycobacterium tuberculosis

Vadim Makarov et al.

ANTIMICROBIAL AGENTS AND CHEMOTHERAPY (2015)

Article Chemistry, Medicinal

Synthesis and antitubercular evaluation of 4-carbonyl piperazine substituted 1,3-benzothiazin-4-one derivatives

Cui-Ting Peng et al.

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2015)

Review Medicine, General & Internal

Treatment of Tuberculosis

C. Robert Horsburgh et al.

NEW ENGLAND JOURNAL OF MEDICINE (2015)

Article Biochemistry & Molecular Biology

2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1

Joao Neres et al.

ACS CHEMICAL BIOLOGY (2015)

Article Chemistry, Medicinal

Syntheses and Antituberculosis Activity of 1,3-Benzothiazinone Sulfoxide and Sulfone Derived from BTZ043

Rohit Tiwari et al.

ACS MEDICINAL CHEMISTRY LETTERS (2015)

Article Microbiology

1,4-Azaindole, a Potential Drug Candidate for Treatment of Tuberculosis

Monalisa Chatterji et al.

ANTIMICROBIAL AGENTS AND CHEMOTHERAPY (2014)

Review Biochemistry & Molecular Biology

Oral Druggable Space beyond the Rule of 5: Insights from Drugs and Clinical Candidates

Bradley Croy Doak et al.

CHEMISTRY & BIOLOGY (2014)

Article Medicine, Research & Experimental

Towards a new combination therapy for tuberculosis with next generation benzothiazinones

Vadim Makarov et al.

EMBO MOLECULAR MEDICINE (2014)

Review Medicine, Research & Experimental

Tuberculosis drug discovery in the post-post-genomic era

Benoit Lechartier et al.

EMBO MOLECULAR MEDICINE (2014)

Article Chemistry, Medicinal

Sulfur rich 2-mercaptobenzothiazole and 1,2,3-triazole conjugates as novel antitubercular agents

Fauzia Mir et al.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2014)

Article Chemistry, Medicinal

Lead Optimization of 1,4-Azaindoles as Antimycobacterial Agents

Pravin S. Shirude et al.

JOURNAL OF MEDICINAL CHEMISTRY (2014)

Article Chemistry, Medicinal

Discovery of Pyrazolopyridones as a Novel Class of Noncovalent DprE1 Inhibitor with Potent Anti-Mycobacterial Activity

Manoranjan Panda et al.

JOURNAL OF MEDICINAL CHEMISTRY (2014)

Review Microbiology

How sisters grow apart: mycobacterial growth and division

Karen J. Kieser et al.

NATURE REVIEWS MICROBIOLOGY (2014)

Article Biochemistry & Molecular Biology

Synthesis and biological evaluation of substituted N-alkylphenyl-3,5-dinitrobenzamide analogs as anti-TB agents

Gurunadham Munagala et al.

MEDCHEMCOMM (2014)

Review Biotechnology & Applied Microbiology

The DprE1 enzyme, one of the most vulnerable targets of Mycobacterium tuberculosis

Giovanna Riccardi et al.

APPLIED MICROBIOLOGY AND BIOTECHNOLOGY (2013)

Article Chemistry, Medicinal

Fueling Open-Source Drug Discovery: 177 Small-Molecule Leads against Tuberculosis

Lluis Ballell et al.

CHEMMEDCHEM (2013)

Article Chemistry, Medicinal

Broad Coverage of Commercially Available Lead-like Screening Space with Fewer than 350,000 Compounds

Jonathan B. Baell

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2013)

Article Chemistry, Multidisciplinary

Thiolates Chemically Induce Redox Activation of BTZ043 and Related Potent Nitroaromatic Anti-Tuberculosis Agents

Rohit Tiwari et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)

Review Biotechnology & Applied Microbiology

Advances in the development of new tuberculosis drugs and treatment regimens

Alimuddin Zumla et al.

NATURE REVIEWS DRUG DISCOVERY (2013)

Article Multidisciplinary Sciences

Identification of a small molecule with activity against drug-resistant and persistent tuberculosis

Feng Wang et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2013)

Article Biochemistry & Molecular Biology

Identification of Novel Inhibitors of M. tuberculosis Growth Using Whole Cell Based High-Throughput Screening

Sarah A. Stanley et al.

ACS CHEMICAL BIOLOGY (2012)

Review Pharmacology & Pharmacy

Toward in silico structure-based ADMET prediction in drug discovery

Gautier Moroy et al.

DRUG DISCOVERY TODAY (2012)

Article Biochemistry & Molecular Biology

Integrated in silico approaches for the prediction of Ames test mutagenicity

Sandeep Modi et al.

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2012)

Article Chemistry, Medicinal

Identification of Antitubercular Benzothiazinone Compounds by Ligand-Based Design

Tomislav Karoli et al.

JOURNAL OF MEDICINAL CHEMISTRY (2012)

Article Chemistry, Multidisciplinary

Benzothiazinones Are Suicide Inhibitors of Mycobacterial Decaprenylphosphoryl-β-D-ribofuranose 2′-Oxidase DprE1

Claudia Trefzer et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)

Article Multidisciplinary Sciences

Structural basis of inhibition of Mycobacterium tuberculosis DprE1 by benzothiazinone inhibitors

Sarah M. Batt et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2012)

Article Cell Biology

Structural Basis for Benzothiazinone-Mediated Killing of Mycobacterium tuberculosis

Joao Neres et al.

SCIENCE TRANSLATIONAL MEDICINE (2012)

Article Microbiology

Clinical Isolates of Mycobacterium tuberculosis in Four European Hospitals Are Uniformly Susceptible to Benzothiazinones

Maria Rosalia Pasca et al.

ANTIMICROBIAL AGENTS AND CHEMOTHERAPY (2010)

Review Pharmacology & Pharmacy

Getting physical in drug discovery: a contemporary perspective on solubility and hydrophobicity

Alan P. Hill et al.

DRUG DISCOVERY TODAY (2010)

Review Pharmacology & Pharmacy

Lipophilicity in drug discovery

Michael J. Waring

EXPERT OPINION ON DRUG DISCOVERY (2010)

Article Chemistry, Multidisciplinary

Benzothiazinones: Prodrugs That Covalently Modify the Decaprenylphosphoryl-β-D-ribose 2′-epimerase DprE1 of Mycobacterium tuberculosis

Claudia Trefzer et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)

Review Neurosciences

Assessment of the blood-brain barrier in CNS drug discovery

Phil Jeffrey et al.

NEUROBIOLOGY OF DISEASE (2010)

Article Immunology

Leads for antitubercular compounds from kinase inhibitor library screens

Sophie Magnet et al.

TUBERCULOSIS (2010)

Review Biochemistry & Molecular Biology

hERG-related drug toxicity and models for predicting hERG liability and QT prolongation

Emanuel Raschi et al.

EXPERT OPINION ON DRUG METABOLISM & TOXICOLOGY (2009)

Article Chemistry, Applied

2-Substituted-4,5-Dihydroxypyrimidine-6-Carboxamide Antiviral Targeted Libraries

Vincent A. Boyd et al.

JOURNAL OF COMBINATORIAL CHEMISTRY (2009)

Article Multidisciplinary Sciences

Benzothiazinones Kill Mycobacterium tuberculosis by Blocking Arabinan Synthesis

Vadim Makarov et al.

SCIENCE (2009)

Review Immunology

High-throughput screening for inhibitors of Mycobacterium tuberculosis H37Rv

Subramaniam Ananthan et al.

TUBERCULOSIS (2009)

Article Chemistry, Medicinal

Physiochemical drug properties associated with in vivo toxicological outcomes

Jason D. Hughes et al.

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2008)

Review Chemistry, Medicinal

Generation of a set of simple, interpretable ADMET rules of thumb

M. Paul Gleeson

JOURNAL OF MEDICINAL CHEMISTRY (2008)

Article Medicine, Research & Experimental

Predicting intrinsic aqueous solubility by a thermodynamic cycle

David S. Palmer et al.

MOLECULAR PHARMACEUTICS (2008)

Review Chemistry, Medicinal

ADMET property prediction: The state of the art and current challenges

Joelle Gola et al.

QSAR & COMBINATORIAL SCIENCE (2006)

Article Biochemistry & Molecular Biology

Transfer of a point mutation in Mycobacterium tuberculosis inhA resolves the target of isoniazid

Catherine Vilcheze et al.

NATURE MEDICINE (2006)

Article Biochemistry & Molecular Biology

A model for identifying HERG K+ channel blockers

AM Aronov et al.

BIOORGANIC & MEDICINAL CHEMISTRY (2004)

Article Chemistry, Medicinal

Time-related differences in the physical property profiles of oral drugs

PD Leeson et al.

JOURNAL OF MEDICINAL CHEMISTRY (2004)

Article Chemistry, Medicinal

A comparison of physiochemical property profiles of development and marketed oral drugs

MC Wenlock et al.

JOURNAL OF MEDICINAL CHEMISTRY (2003)

Review Chemistry, Medicinal

Mutagenicity of nitroaromatic compounds

V Purohit et al.

CHEMICAL RESEARCH IN TOXICOLOGY (2000)

Article Pharmacology & Pharmacy

Drug-like properties and the causes of poor solubility and poor permeability

CA Lipinski

JOURNAL OF PHARMACOLOGICAL AND TOXICOLOGICAL METHODS (2000)