Machine Learning Models for Mycobacterium tuberculosis In Vitro Activity: Prediction and Target Visualization

Treatment of Highly Drug-Resistant Pulmonary Tuberculosis

(2020) Francesca Conradie et al.   NEW ENGLAND JOURNAL OF MEDICINE

Triumph and Tragedy of 21st Century Tuberculosis Drug Development

(2020) Guy Thwaites et al.   NEW ENGLAND JOURNAL OF MEDICINE

Molecule Property Analyses of Active Compounds for Mycobacterium tuberculosis

(2020) Vadim Makarov et al.   JOURNAL OF MEDICINAL CHEMISTRY

Impact of COVID-19 pandemic on tuberculosis care in India

(2020) Aliabbas A. Husain et al.   CLINICAL MICROBIOLOGY AND INFECTION

Computational Approaches to Identify Molecules Binding to Mycobacterium tuberculosis KasA

(2020) Ana C. Puhl et al.   ACS Omega

Multiple Machine Learning Comparisons of HIV Cell-based and Reverse Transcriptase Data Sets

(2019) Kimberley M. Zorn et al.   MOLECULAR PHARMACEUTICS

A de novo molecular generation method using latent vector based generative adversarial network

(2019) Oleksii Prykhodko et al.   Journal of Cheminformatics

Structure-based drug design and characterization of sulfonyl-piperazine benzothiazinone inhibitors of DprE1 from Mycobacterium tuberculosis

(2018) Jérémie Piton et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

Copper-related toxicity in replicating and dormant Mycobacterium tuberculosis caused by 1-hydroxy-5-R-pyridine-2(1H)-thiones

(2018) Elena G. Salina et al.   Metallomics

Comparing and Validating Machine Learning Models for Mycobacterium tuberculosis Drug Discovery

(2018) Thomas Lane et al.   MOLECULAR PHARMACEUTICS

A multitarget approach to drug discovery inhibiting Mycobacterium tuberculosis PyrG and PanK

(2018) Laurent R. Chiarelli et al.   Scientific Reports

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

(2018) Raphael Sommer et al.   ACS Chemical Biology

Competitive Fitness of Essential Gene Knockdowns Reveals a Broad-Spectrum Antibacterial Inhibitor of the Cell Division Protein FtsZ

(2018) Andrew M. Hogan et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

Synergistic Lethality of a Binary Inhibitor of Mycobacterium tuberculosis KasA

(2018) Pradeep Kumar et al.   mBio

The antibacterial prodrug activator Rv2466c is a mycothiol-dependent reductase in the oxidative stress response of Mycobacterium tuberculosis

(2017) Leonardo Astolfi Rosado et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

In Silico Prediction of Physicochemical Properties of Environmental Chemicals Using Molecular Fingerprints and Machine Learning

(2017) Qingda Zang et al.   Journal of Chemical Information and Modeling

New 1-hydroxy-2-thiopyridine derivatives active against both replicating and dormant Mycobacterium tuberculosis

(2017) Elena G. Salina et al.   JOURNAL OF INFECTION AND CHEMOTHERAPY

Application of Generative Autoencoder in De Novo Molecular Design

(2017) Thomas Blaschke et al.   Molecular Informatics

Comparison of Deep Learning With Multiple Machine Learning Methods and Metrics Using Diverse Drug Discovery Data Sets

(2017) Alexandru Korotcov et al.   MOLECULAR PHARMACEUTICS

Machine learning and docking models for Mycobacterium tuberculosis topoisomerase I

(2017) Sean Ekins et al.   TUBERCULOSIS

Benzoylphenyl thiocyanates are new, effective inhibitors of the mycobacterial resuscitation promoting factor B protein

(2017) Galina R. Demina et al.   Annals of Clinical Microbiology and Antimicrobials

Adapting machine learning techniques to censored time-to-event health record data: A general-purpose approach using inverse probability of censoring weighting

(2016) David M. Vock et al.   JOURNAL OF BIOMEDICAL INFORMATICS

Machine Learning Model Analysis and Data Visualization with Small Molecules Tested in a Mouse Model of Mycobacterium tuberculosis Infection (2014–2015)

(2016) Sean Ekins et al.   Journal of Chemical Information and Modeling

Deep Learning Applications for Predicting Pharmacological Properties of Drugs and Drug Repurposing Using Transcriptomic Data

(2016) Alexander Aliper et al.   MOLECULAR PHARMACEUTICS

Non-classical transpeptidases yield insight into new antibacterials

(2016) Pankaj Kumar et al.   Nature Chemical Biology

Twenty Years of Global Surveillance of Antituberculosis-Drug Resistance

(2016) Matteo Zignol et al.   NEW ENGLAND JOURNAL OF MEDICINE

Identification of KasA as the cellular target of an anti-tubercular scaffold

(2016) Katherine A. Abrahams et al.   Nature Communications

Predictive modeling targets thymidylate synthase ThyX in Mycobacterium tuberculosis

(2016) Kamel Djaout et al.   Scientific Reports

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

(2015) Vadim Makarov et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

Thiophenecarboxamide Derivatives Activated by EthA Kill Mycobacterium tuberculosis by Inhibiting the CTP Synthetase PyrG

(2015) Giorgia Mori et al.   CHEMISTRY & BIOLOGY

The Redox State Regulates the Conformation of Rv2466c to Activate the Antitubercular Prodrug TP053

(2015) David Albesa-Jové et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Machine learning applications in genetics and genomics

(2015) Maxwell W. Libbrecht et al.   NATURE REVIEWS GENETICS

Multidrug-Resistant Tuberculosis and Extensively Drug-Resistant Tuberculosis

(2015) Kwonjune J. Seung et al.   Cold Spring Harbor Perspectives in Medicine

Rv2466c Mediates the Activation of TP053 To Kill Replicating and Non-replicating Mycobacterium tuberculosis

(2014) David Albesa-Jové et al.   ACS Chemical Biology

2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1

(2014) João Neres et al.   ACS Chemical Biology

TheIn VivoEnvironment Accelerates Generation of Resuscitation-Promoting Factor–Dependent Mycobacteria

(2014) Obolbek Turapov et al.   AMERICAN JOURNAL OF RESPIRATORY AND CRITICAL CARE MEDICINE

Mechanism of Action of 5-Nitrothiophenes against Mycobacterium tuberculosis

(2014) R. C. Hartkoorn et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

Reactive dirty fragments: implications for tuberculosis drug discovery

(2014) Pooja Gopal et al.   CURRENT OPINION IN MICROBIOLOGY

DprE1 - from the Discovery to the Promising Tuberculosis Drug Target

(2014) Katarina Miku.sova et al.   CURRENT PHARMACEUTICAL DESIGN

Towards a new combination therapy for tuberculosis with next generation benzothiazinones

(2014) V. Makarov et al.   EMBO Molecular Medicine

Are Bigger Data Sets Better for Machine Learning? Fusing Single-Point and Dual-Event Dose Response Data for Mycobacterium tuberculosis

(2014) Sean Ekins et al.   Journal of Chemical Information and Modeling

Looking Back to the Future: Predicting in Vivo Efficacy of Small Molecules versus Mycobacterium tuberculosis

(2014) Sean Ekins et al.   Journal of Chemical Information and Modeling

New antituberculosis drugs, regimens, and adjunct therapies: needs, advances, and future prospects

(2014) Alimuddin I Zumla et al.   LANCET INFECTIOUS DISEASES

The path of anti-tuberculosis drugs: from blood to lesions to mycobacterial cells

(2014) Véronique Dartois   NATURE REVIEWS MICROBIOLOGY

New target prediction and visualization tools incorporating open source molecular fingerprints for TB Mobile 2.0

(2014) Alex M Clark et al.   Journal of Cheminformatics

Machine learning methods in chemoinformatics

(2014) John B. O. Mitchell   Wiley Interdisciplinary Reviews-Computational Molecular Science

New 2-Thiopyridines as Potential Candidates for Killing both Actively Growing and Dormant Mycobacterium tuberculosis Cells

(2013) Elena Salina et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

A medicinal chemists’ guide to the unique difficulties of lead optimization for tuberculosis

(2013) Véronique Dartois et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Bayesian Models Leveraging Bioactivity and Cytotoxicity Information for Drug Discovery

(2013) Sean Ekins et al.   CHEMISTRY & BIOLOGY

Fusing Dual-Event Data Sets for Mycobacterium tuberculosis Machine Learning Models and Their Evaluation

(2013) Sean Ekins et al.   Journal of Chemical Information and Modeling

Antituberculosis thiophenes define a requirement for Pks13 in mycolic acid biosynthesis

(2013) Regina Wilson et al.   Nature Chemical Biology

Combining Computational Methods for Hit to Lead Optimization in Mycobacterium Tuberculosis Drug Discovery

(2013) Sean Ekins et al.   PHARMACEUTICAL RESEARCH

Enhancing Hit Identification in Mycobacterium tuberculosis Drug Discovery Using Validated Dual-Event Bayesian Models

(2013) Sean Ekins et al.   PLoS One

Bayesian models for screening and TB Mobile for target inference with Mycobacterium tuberculosis

(2013) Sean Ekins et al.   TUBERCULOSIS

Similarity maps - a visualization strategy for molecular fingerprints and machine-learning methods

(2013) Sereina Riniker et al.   Journal of Cheminformatics

TB Mobile: a mobile app for anti-tuberculosis molecules with known targets

(2013) Sean Ekins et al.   Journal of Cheminformatics

Progress in computational toxicology

(2013) Sean Ekins   JOURNAL OF PHARMACOLOGICAL AND TOXICOLOGICAL METHODS

Combining Cheminformatics Methods and Pathway Analysis to Identify Molecules with Whole-Cell Activity Against Mycobacterium Tuberculosis

(2012) Malabika Sarker et al.   PHARMACEUTICAL RESEARCH

High-Sensitivity MALDI-MRM-MS Imaging of Moxifloxacin Distribution in Tuberculosis-Infected Rabbit Lungs and Granulomatous Lesions

(2011) Brendan Prideaux et al.   ANALYTICAL CHEMISTRY

Pharmacokinetic Evaluation of the Penetration of Antituberculosis Agents in Rabbit Pulmonary Lesions

(2011) Maria C. Kjellsson et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

In silico repositioning of approved drugs for rare and neglected diseases

(2011) Sean Ekins et al.   DRUG DISCOVERY TODAY

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

(2011) Claudia Trefzer et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Finding Promiscuous Old Drugs for New Uses

(2011) Sean Ekins et al.   PHARMACEUTICAL RESEARCH

Validating New Tuberculosis Computational Models with Public Whole Cell Screening Aerobic Activity Datasets

(2011) Sean Ekins et al.   PHARMACEUTICAL RESEARCH

High throughput screening of a library based on kinase inhibitor scaffolds against Mycobacterium tuberculosis H37Rv

(2011) Robert C. Reynolds et al.   TUBERCULOSIS

Indigo: universal cheminformatics API

(2011) D Pavlov et al.   Journal of Cheminformatics

AZOrange - High performance open source machine learning for QSAR modeling in a graphical programming environment

(2011) Jonna C Stålring et al.   Journal of Cheminformatics

Benzothiazinones: Prodrugs That Covalently Modify the Decaprenylphosphoryl-β-d-ribose 2′-epimerase DprE1 ofMycobacterium tuberculosis

(2010) Claudia Trefzer et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Analysis and hit filtering of a very large library of compounds screened against Mycobacterium tuberculosis

(2010) Sean Ekins et al.   Molecular BioSystems

A collaborative database and computational models for tuberculosis drug discovery

(2010) Sean Ekins et al.   Molecular BioSystems

β-Lactam and glycopeptide antibiotics: first and last line of defense?

(2010) Srdjan Jovetic et al.   TRENDS IN BIOTECHNOLOGY

Tuberculosis recurrence in smear-positive patients cured under DOTS in southern Ethiopia: retrospective cohort study

(2009) Daniel G Datiko et al.   BMC PUBLIC HEALTH

Computational Models for Drug Inhibition of the Human Apical Sodium-Dependent Bile Acid Transporter

(2009) Xiaowan Zheng et al.   MOLECULAR PHARMACEUTICS

Finding of the Low Molecular Weight Inhibitors of Resuscitation Promoting Factor Enzymatic and Resuscitation Activity

(2009) Galina R. Demina et al.   PLoS One

Benzothiazinones Kill Mycobacterium tuberculosis by Blocking Arabinan Synthesis

(2009) V. Makarov et al.   SCIENCE

Antituberculosis activity of the molecular libraries screening center network library

(2009) Joseph A. Maddry et al.   TUBERCULOSIS

High-throughput screening for inhibitors of Mycobacterium tuberculosis H37Rv

(2009) Subramaniam Ananthan et al.   TUBERCULOSIS

Extensively drug-resistant tuberculosis: current challenges and threats

(2008) Amita Jain et al.   FEMS IMMUNOLOGY AND MEDICAL MICROBIOLOGY

Global Bayesian Models for the Prioritization of Antitubercular Agents

(2008) Philip Prathipati et al.   Journal of Chemical Information and Modeling