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

Bayesian Models Leveraging Bioactivity and Cytotoxicity Information for Drug Discovery

(2013) Sean Ekins et al.   CHEMISTRY & BIOLOGY

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

(2013) Lluís Ballell et al.   ChemMedChem

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

(2013) Sean Ekins et al.   PLoS One

Tetrahydropyrazolo[1,5-a]Pyrimidine-3-Carboxamide and N-Benzyl-6′,7′-Dihydrospiro[Piperidine-4,4′-Thieno[3,2-c]Pyran] Analogues with Bactericidal Efficacy against Mycobacterium tuberculosis Targeting MmpL3

(2013) Modesto J. Remuiñán et al.   PLoS One

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

(2012) Sarah A. Stanley et al.   ACS Chemical Biology

A High-Throughput Screen To Identify Inhibitors of ATP Homeostasis in Non-replicating Mycobacterium tuberculosis

(2012) Puiying A. Mak et al.   ACS Chemical Biology

MycPermCheck: the Mycobacterium tuberculosis permeability prediction tool for small molecules

(2012) Benjamin Merget et al.   BIOINFORMATICS

QSAR Classification Model for Antibacterial Compounds and Its Use in Virtual Screening

(2012) Narender Singh et al.   Journal of Chemical Information and Modeling

Inhibition of mycolic acid transport across the Mycobacterium tuberculosis plasma membrane

(2012) Anna E Grzegorzewicz et al.   Nature Chemical Biology

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

(2012) Malabika Sarker et al.   PHARMACEUTICAL RESEARCH

Nonsteroidal anti-inflammatory drug sensitizes Mycobacterium tuberculosis to endogenous and exogenous antimicrobials

(2012) B. Gold et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Fresh Approaches to Anti-Infective Therapies

(2012) C. Nathan   Science Translational Medicine

Comprehensive analysis of methods used for the evaluation of compounds against Mycobacterium tuberculosis

(2012) Scott G. Franzblau et al.   TUBERCULOSIS

Computational models for in-vitro anti-tubercular activity of molecules based on high-throughput chemical biology screening datasets

(2012) Vinita Periwal et al.   BMC Pharmacology & Toxicology

Making Space for Anti-Infective Drug Discovery

(2011) Carl Nathan   Cell Host & Microbe

Challenges and opportunities in developing novel drugs for TB

(2011) Takushi Kaneko et al.   Future Medicinal Chemistry

The challenge of new drug discovery for tuberculosis

(2011) Anil Koul et al.   NATURE

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

(2011) Sean Ekins et al.   PHARMACEUTICAL RESEARCH

Evaluation of Drugs With Specific Organ Toxicities in Organ-Specific Cell Lines

(2011) Zhiwu Lin et al.   TOXICOLOGICAL SCIENCES

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

(2011) Robert C. Reynolds et al.   TUBERCULOSIS

Integrated in Silico−in Vitro Strategy for Addressing Cytochrome P450 3A4 Time-Dependent Inhibition

(2010) Michael Zientek et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Identification and Validation of Novel Human Pregnane X Receptor Activators among Prescribed Drugs via Ligand-Based Virtual Screening

(2010) Y. Pan et al.   DRUG METABOLISM AND DISPOSITION

Complementarity Between a Docking and a High-Throughput Screen in Discovering New Cruzain Inhibitors

(2010) Rafaela S. Ferreira et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

Thousands of chemical starting points for antimalarial lead identification

(2010) Francisco-Javier Gamo et al.   NATURE

Chemical Space: Missing Pieces in Cheminformatics

(2010) Sean Ekins et al.   PHARMACEUTICAL RESEARCH

Computational databases, pathway and cheminformatics tools for tuberculosis drug discovery

(2010) Sean Ekins et al.   TRENDS IN MICROBIOLOGY

Leads for antitubercular compounds from kinase inhibitor library screens

(2010) Sophie Magnet et al.   TUBERCULOSIS

Basic primitives for molecular diagram sketching

(2010) Alex M Clark   Journal of Cheminformatics

Predicting cytotoxicity from heterogeneous data sources with Bayesian learning

(2010) Sarah R Langdon et al.   Journal of Cheminformatics

Novel web-based tools combining chemistry informatics, biology and social networks for drug discovery

(2009) Moses Hohman et al.   DRUG DISCOVERY TODAY

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

Global Bayesian Models for the Prioritization of Antitubercular Agents

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

Rising standards for tuberculosis drug development

(2008) Tanjore S. Balganesh et al.   TRENDS IN PHARMACOLOGICAL SCIENCES