Computational Models for Neglected Diseases: Gaps and Opportunities

aCSM: noise-free graph-based signatures to large-scale receptor-based ligand prediction

(2013) Douglas E. V. Pires et al.   BIOINFORMATICS

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

New chemotypes asTrypanosoma cruzitriosephosphate isomerase inhibitors: a deeper insight into the mechanism of inhibition

(2013) Guzmán Alvarez et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

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

(2013) Sean Ekins et al.   PLoS One

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

(2013) Sean Ekins et al.   Journal of Cheminformatics

The Economic Value of a Visceral Leishmaniasis Vaccine in Bihar State, India

(2012) Bruce Y. Lee et al.   AMERICAN JOURNAL OF TROPICAL MEDICINE AND HYGIENE

Early phase drug discovery: Cheminformatics and computational techniques in identifying lead series

(2012) Bryan C. Duffy et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Novel diaryl ureas with efficacy in a mouse model of malaria

(2012) John W. Anderson et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

targetTB: A target identification pipeline for Mycobacterium tuberculosis through an interactome, reactome and genome-scale structural analysis

(2012) Karthik Raman et al.   BMC Systems Biology

Discovery of Novel Antimalarial Compounds Enabled by QSAR-Based Virtual Screening

(2012) Liying Zhang et al.   Journal of Chemical Information and Modeling

Hierarchical virtual screening for the discovery of new molecular scaffolds in antibacterial hit identification

(2012) P. J. Ballester et al.   Journal of the Royal Society Interface

Mapping the genome of Plasmodium falciparum on the drug-like chemical space reveals novel anti-malarial targets and potential drug leads

(2012) Kasper Jensen et al.   Molecular BioSystems

Open Drug Discovery Teams: A Chemistry Mobile App for Collaboration

(2012) Sean Ekins et al.   Molecular Informatics

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

(2012) Malabika Sarker et al.   PHARMACEUTICAL RESEARCH

Diagnostic Peptide Discovery: Prioritization of Pathogen Diagnostic Markers Using Multiple Features

(2012) Santiago J. Carmona et al.   PLoS One

A Model-Based Bayesian Estimation of the Rate of Evolution of VNTR Loci in Mycobacterium tuberculosis

(2012) R. Zachariah Aandahl et al.   PLoS Computational Biology

Ensemble Modeling of the Likely Public Health Impact of a Pre-Erythrocytic Malaria Vaccine

(2012) Thomas Smith et al.   PLOS MEDICINE

Diverse Inhibitor Chemotypes Targeting Trypanosoma cruzi CYP51

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

In silico approach to screen compounds active against parasitic nematodes of major socio-economic importance

(2011) Varun Khanna et al.   BMC BIOINFORMATICS

Alternative business models for drug discovery

(2011) Barry A. Bunin et al.   DRUG DISCOVERY TODAY

Ligand-based discovery of novel trypanosomicidal drug-like compounds: In silico identification and experimental support

(2011) Juan Alberto Castillo-Garit et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Defining the protein interaction network of human malaria parasite Plasmodium falciparum

(2011) Abhinay Ramaprasad et al.   GENOMICS

A modelling framework to support the selection and implementation of new tuberculosis diagnostic tools [State of the art series. Operational research. Number 8 in the series]

(2011) H-H. Lin et al.   INTERNATIONAL JOURNAL OF TUBERCULOSIS AND LUNG DISEASE

A new world malaria map: Plasmodium falciparum endemicity in 2010

(2011) Peter W Gething et al.   MALARIA JOURNAL

TDR Targets: a chemogenomics resource for neglected diseases

(2011) M. P. Magarinos et al.   NUCLEIC ACIDS RESEARCH

ChEMBL: a large-scale bioactivity database for drug discovery

(2011) A. Gaulton et al.   NUCLEIC ACIDS RESEARCH

Discovery of Novel MDR-Mycobacterium tuberculosis Inhibitor by New FRIGATE Computational Screen

(2011) Christoph Scheich et al.   PLoS One

Computational Prediction of Host-Parasite Protein Interactions between P. falciparum and H. sapiens

(2011) Stefan Wuchty   PLoS One

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

(2011) Robert C. Reynolds et al.   TUBERCULOSIS

Informatics resources for tuberculosis – Towards drug discovery

(2011) Jagadish Chandrabose Sundaramurthi et al.   TUBERCULOSIS

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

A computational pipeline for diagnostic biomarker discovery in the human pathogen Trypanosoma cruzi

(2010) Santiago J Carmona et al.   BMC BIOINFORMATICS

Structural modelling and comparative analysis of homologous, analogous and specific proteins from Trypanosoma cruzi versus Homo sapiens: putative drug targets for chagas' disease treatment

(2010) Priscila VSZ Capriles et al.   BMC GENOMICS

Antimalarial drug targets in Plasmodium falciparum predicted by stage-specific metabolic network analysis

(2010) Carola Huthmacher et al.   BMC Systems Biology

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

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

A collaborative database and computational models for tuberculosis drug discovery

(2010) Sean Ekins et al.   Molecular BioSystems

Reconstruction and flux-balance analysis of the Plasmodium falciparum metabolic network

(2010) Germán Plata et al.   Molecular Systems Biology

Thousands of chemical starting points for antimalarial lead identification

(2010) Francisco-Javier Gamo et al.   NATURE

Chemical genetics of Plasmodium falciparum

(2010) W. Armand Guiguemde et al.   NATURE

A new approach to modelling schistosomiasis transmission based on stratified worm burden

(2010) D. GURARIE et al.   PARASITOLOGY

Computational databases, pathway and cheminformatics tools for tuberculosis drug discovery

(2010) Sean Ekins et al.   TRENDS IN MICROBIOLOGY

TB database 2010: Overview and update

(2010) James E. Galagan et al.   TUBERCULOSIS

A Multidimensional Strategy to Detect Polypharmacological Targets in the Absence of Structural and Sequence Homology

(2010) Jacob D. Durrant et al.   PLoS Computational Biology

The Mycobacterium tuberculosis Drugome and Its Polypharmacological Implications

(2010) Sarah L. Kinnings et al.   PLoS Computational Biology

Identification of Attractive Drug Targets in Neglected-Disease Pathogens Using an In Silico Approach

(2010) Gregory J. Crowther et al.   PLoS Neglected Tropical Diseases

Uncovering new signaling proteins and potential drug targets through the interactome analysis of Mycobacterium tuberculosis

(2009) Tao Cui et al.   BMC GENOMICS

Comparative virtual screening and novelty detection for NMDA-GlycineB antagonists

(2009) Bjoern A. Krueger et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Fishing the Target of Antitubercular Compounds:In SilicoTarget Deconvolution Model Development and Validation

(2009) Philip Prathipati et al.   JOURNAL OF PROTEOME RESEARCH

Trypano-PPI: A Web Server for Prediction of Unique Targets in Trypanosome Proteome by using Electrostatic Parameters of Protein−protein Interactions

(2009) Yamilet Rodriguez-Soca et al.   JOURNAL OF PROTEOME RESEARCH

Protein interaction network analysis—Approach for potential drug target identification in Mycobacterium tuberculosis

(2009) Sandeep K. Kushwaha et al.   JOURNAL OF THEORETICAL BIOLOGY

Strategies for efficient disruption of metabolism in Mycobacterium tuberculosis from network analysis

(2009) Karthik Raman et al.   Molecular BioSystems

A systems perspective of host–pathogen interactions: predicting disease outcome in tuberculosis

(2009) Karthik Raman et al.   Molecular BioSystems

Genome Analysis of Multi- and Extensively-Drug-Resistant Tuberculosis from KwaZulu-Natal, South Africa

(2009) Thomas R. Ioerger et al.   PLoS One

Epidemiological benefits of more-effective tuberculosis vaccines, drugs, and diagnostics

(2009) L. J. Abu-Raddad et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

Drug Discovery Using Chemical Systems Biology: Repositioning the Safe Medicine Comtan to Treat Multi-Drug and Extensively Drug Resistant Tuberculosis

(2009) Sarah L. Kinnings et al.   PLoS Computational Biology

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

Drug Discovery for Schistosomiasis: Hit and Lead Compounds Identified in a Library of Known Drugs by Medium-Throughput Phenotypic Screening

(2009) Maha-Hamadien Abdulla 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

Estimating novel potential drug targets of Plasmodium falciparum by analysing the metabolic network of knock-out strains in silico

(2008) Segun Fatumo et al.   INFECTION GENETICS AND EVOLUTION