Machine Learning Models and Pathway Genome Data Base for Trypanosoma cruzi Drug Discovery

New Compound Sets Identified from High Throughput Phenotypic Screening Against Three Kinetoplastid Parasites: An Open Resource

(2015) Imanol Peña et al.   Scientific Reports

Automated High-Content Assay for Compounds Selectively Toxic to Trypanosoma cruzi in a Myoblastic Cell Line

(2015) Julio Alonso-Padilla et al.   PLoS Neglected Tropical Diseases

Seeding Collaborations to Advance Kinase Science with the GSK Published Kinase Inhibitor Set (PKIS)

(2014) David Drewry et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

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

4-Aminopyridyl-Based CYP51 Inhibitors as Anti-Trypanosoma cruzi Drug Leads with Improved Pharmacokinetic Profile and in Vivo Potency

(2014) Claudia M. Calvet et al.   JOURNAL OF MEDICINAL CHEMISTRY

The discovery of first-in-class drugs: origins and evolution

(2014) Jörg Eder et al.   NATURE REVIEWS DRUG DISCOVERY

R-Configuration of 4-Aminopyridyl-Based Inhibitors of CYP51 Confers Superior Efficacy Against Trypanosoma cruzi

(2014) Jun Yong Choi et al.   ACS Medicinal Chemistry Letters

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

High Throughput Screening for Anti–Trypanosoma cruzi Drug Discovery

(2014) Julio Alonso-Padilla et al.   PLoS Neglected Tropical Diseases

Synergy Testing of FDA-Approved Drugs Identifies Potent Drug Combinations against Trypanosoma cruzi

(2014) Joseph D. Planer et al.   PLoS Neglected Tropical Diseases

Reversible Cysteine Protease Inhibitors Show Promise for a Chagas Disease Cure

(2013) Momar Ndao et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

In VitroandIn VivoStudies of the Antiparasitic Activity of Sterol 14α-Demethylase (CYP51) Inhibitor VNI against Drug-Resistant Strains of Trypanosoma cruzi

(2013) Maria de Nazaré Correia Soeiro et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

Chemical–biological characterization of a cruzain inhibitor reveals a second target and a mammalian off-target

(2013) Jonathan W Choy et al.   Beilstein Journal of Organic Chemistry

Bayesian Models Leveraging Bioactivity and Cytotoxicity Information for Drug Discovery

(2013) Sean Ekins et al.   CHEMISTRY & BIOLOGY

Complexes ofTrypanosoma cruziSterol 14α-Demethylase (CYP51) with Two Pyridine-based Drug Candidates for Chagas Disease

(2013) Tatiana Y. Hargrove et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

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

VNI Cures Acute and Chronic Experimental Chagas Disease

(2013) Fernando Villalta et al.   JOURNAL OF INFECTIOUS DISEASES

Antitrypanosomal Lead Discovery: Identification of a Ligand-Efficient Inhibitor of Trypanosoma cruzi CYP51 and Parasite Growth

(2013) Grasiella Andriani et al.   JOURNAL OF MEDICINAL CHEMISTRY

Effective treatment with a tetrandrine/chloroquine combination for chloroquine-resistant falciparum malaria in Aotus monkeys

(2013) Zuguang Ye et al.   MALARIA JOURNAL

The MetaCyc database of metabolic pathways and enzymes and the BioCyc collection of Pathway/Genome Databases

(2013) Ron Caspi et al.   NUCLEIC ACIDS RESEARCH

Computational Models for Neglected Diseases: Gaps and Opportunities

(2013) Elizabeth L. Ponder et al.   PHARMACEUTICAL RESEARCH

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

(2013) Sean Ekins et al.   PHARMACEUTICAL RESEARCH

Application of a Novel Microtitre Plate-Based Assay for the Discovery of New Inhibitors of DNA Gyrase and DNA Topoisomerase VI

(2013) James A. Taylor et al.   PLoS One

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

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

(2013) Sean Ekins et al.   Journal of Cheminformatics

Non-peptidic Cruzain Inhibitors with Trypanocidal Activity Discovered by Virtual Screening and In Vitro Assay

(2013) Helton J. Wiggers et al.   PLoS Neglected Tropical Diseases

Global Phenotypic Screening for Antimalarials

(2012) W. Armand Guiguemde et al.   CHEMISTRY & BIOLOGY

A modified Bismuth-Containing Quadruple Therapy Including a Short Course of Furazolidone for Helicobacter pylori Eradication After Sequential Therapy Failure

(2012) Hafez Fakheri et al.   HELICOBACTER

Safety of benznidazole use in the treatment of chronic Chagas' disease

(2012) A. M. Hasslocher-Moreno et al.   JOURNAL OF ANTIMICROBIAL CHEMOTHERAPY

Review of pyronaridine anti-malarial properties and product characteristics

(2012) Simon L Croft et al.   MALARIA JOURNAL

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

(2012) Malabika Sarker et al.   PHARMACEUTICAL RESEARCH

The Pathway Tools Pathway Prediction Algorithm

(2012) Peter D. Karp et al.   Standards in Genomic Sciences

Fexinidazole: A Potential New Drug Candidate for Chagas Disease

(2012) Maria Terezinha Bahia et al.   PLoS Neglected Tropical Diseases

Diverse Inhibitor Chemotypes Targeting Trypanosoma cruzi CYP51

(2012) Shamila S. Gunatilleke et al.   PLoS Neglected Tropical Diseases

Chagas Disease: “The New HIV/AIDS of the Americas”

(2012) Peter J. Hotez et al.   PLoS Neglected Tropical Diseases

Identification of small-molecule inhibitors of Trypansoma cruzi replication

(2011) Andrew R. Germain et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

How were new medicines discovered?

(2011) David C. Swinney et al.   NATURE REVIEWS DRUG DISCOVERY

The MetaCyc database of metabolic pathways and enzymes and the BioCyc collection of pathway/genome databases

(2011) R. Caspi et al.   NUCLEIC ACIDS RESEARCH

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

(2011) Sean Ekins et al.   PHARMACEUTICAL RESEARCH

Essential Metabolites of Mycobacterium tuberculosis and Their Mimics

(2011) G. Lamichhane et al.   mBio

Activity In Vivo of Anti-Trypanosoma cruzi Compounds Selected from a High Throughput Screening

(2011) Grasiella Andriani et al.   PLoS Neglected Tropical Diseases

Image-Based High-Throughput Drug Screening Targeting the Intracellular Stage of Trypanosoma cruzi, the Agent of Chagas' Disease

(2010) J. C. Engel et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

Hydroxymethylnitrofurazone Is Active in a Murine Model of Chagas' Disease

(2010) C. Davies et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

Chagas disease

(2010) Anis Rassi et al.   LANCET

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

Chagas disease: pushing through the pipeline

(2010) Julie Clayton   NATURE

Chagas disease: a new worldwide challenge

(2010) José Rodrigues Coura et al.   NATURE

An Estimate of the Burden of Chagas Disease in the United States

(2009) Caryn Bern et al.   CLINICAL INFECTIOUS DISEASES

Computational discovery of novel trypanosomicidal drug-like chemicals by using bond-based non-stochastic and stochastic quadratic maps and linear discriminant analysis

(2009) Juan Alberto Castillo-Garit et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

Side effects of benznidazole as treatment in chronic Chagas disease: fears and realities

(2009) Rodolfo Viotti et al.   Expert Review of Anti-Infective Therapy

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

(2009) Xiaowan Zheng et al.   MOLECULAR PHARMACEUTICS

Identification of Three Classes of Heteroaromatic Compounds with Activity against Intracellular Trypanosoma cruzi by Chemical Library Screening

(2009) Esther Bettiol et al.   PLoS Neglected Tropical Diseases

New, Improved Treatments for Chagas Disease: From the R&D Pipeline to the Patients

(2009) Isabela Ribeiro et al.   PLoS Neglected Tropical Diseases

Global Bayesian Models for the Prioritization of Antitubercular Agents

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

Anti-malarial efficacy of pyronaridine and artesunate in combination in vitro and in vivo

(2007) Livia Vivas et al.   ACTA TROPICA