Integrated Computational Approach for Virtual Hit Identification against Ebola Viral Proteins VP35 and VP40

Real-time, portable genome sequencing for Ebola surveillance

(2016) Joshua Quick et al.   NATURE

Herbal Lead as Ideal Bioactive Compounds Against Probable Drug Targets of Ebola Virus in Comparison with Known Chemical Analogue: A Computational Drug Discovery Perspective

(2016) Anagha S. Setlur et al.   Interdisciplinary Sciences-Computational Life Sciences

Virtual screening of the inhibitors targeting at the viral protein 40 of Ebola virus

(2016) V. Karthick et al.   Infectious Diseases of Poverty

The Recognition of Identical Ligands by Unrelated Proteins

(2015) Sarah Barelier et al.   ACS Chemical Biology

Ebola Virus Outbreak 2014: Clinical Review for Emergency Physicians

(2015) Linda Meyers et al.   ANNALS OF EMERGENCY MEDICINE

Small molecule inhibitors of ebola virus infection

(2015) Edwige Picazo et al.   DRUG DISCOVERY TODAY

Novel Small Molecule Entry Inhibitors of Ebola Virus

(2015) Arnab Basu et al.   JOURNAL OF INFECTIOUS DISEASES

Single-dose attenuated Vesiculovax vaccines protect primates against Ebola Makona virus

(2015) Chad E. Mire et al.   NATURE

Mutation rate and genotype variation of Ebola virus from Mali case sequences

(2015) T. Hoenen et al.   SCIENCE

A screen of approved drugs and molecular probes identifies therapeutics with anti–Ebola virus activity

(2015) Lisa M. Johansen et al.   Science Translational Medicine

Pharmacoinformatics approach for investigation of alternative potential hepatitis C virus nonstructural protein 5B inhibitors

(2015) Muhammad Usman Mirza et al.   Drug Design Development and Therapy

Pre-symptomatic diagnosis and treatment of filovirus diseases

(2015) Amy C. Shurtleff et al.   Frontiers in Microbiology

Flavonoids as Multi-target Inhibitors for Proteins Associated with Ebola Virus: In Silico Discovery Using Virtual Screening and Molecular Docking Studies

(2015) Utkarsh Raj et al.   Interdisciplinary Sciences-Computational Life Sciences

Transmission dynamics and control of Ebola virus disease outbreak in Nigeria, July to September 2014

(2014) F O Fasina et al.   Eurosurveillance

Molecular Modeling of Potential Anticancer Agents from African Medicinal Plants

(2014) Fidele Ntie-Kang et al.   Journal of Chemical Information and Modeling

The 2014 Ebola virus disease outbreak in West Africa

(2014) D. Gatherer   JOURNAL OF GENERAL VIROLOGY

In Silico Derived Small Molecules Bind the Filovirus VP35 Protein and Inhibit Its Polymerase Cofactor Activity

(2014) Craig S. Brown et al.   JOURNAL OF MOLECULAR BIOLOGY

Reversion of advanced Ebola virus disease in nonhuman primates with ZMapp

(2014) Xiangguo Qiu et al.   NATURE

Genomic surveillance elucidates Ebola virus origin and transmission during the 2014 outbreak

(2014) S. K. Gire et al.   SCIENCE

Outbreak of Ebola Virus Disease in Guinea: Where Ecology Meets Economy

(2014) Daniel G. Bausch et al.   PLoS Neglected Tropical Diseases

Identification of 53 compounds that block Ebola virus-like particle entry via a repurposing screen of approved drugs

(2014) Jennifer Kouznetsova et al.   Emerging Microbes & Infections

The Ebola Virus Matrix Protein Deeply Penetrates the Plasma Membrane: An Important Step in Viral Egress

(2013) Smita P. Soni et al.   BIOPHYSICAL JOURNAL

Structural Rearrangement of Ebola Virus VP40 Begets Multiple Functions in the Virus Life Cycle

(2013) Zachary A. Bornholdt et al.   CELL

Colloidal Aggregation Causes Inhibition of G Protein-Coupled Receptors

(2013) Maria F. Sassano et al.   JOURNAL OF MEDICINAL CHEMISTRY

A Systematic Screen of FDA-Approved Drugs for Inhibitors of Biological Threat Agents

(2013) Peter B. Madrid et al.   PLoS One

FDA-Approved Selective Estrogen Receptor Modulators Inhibit Ebola Virus Infection

(2013) L. M. Johansen et al.   Science Translational Medicine

Fibrils Colocalize Caspase-3 with Procaspase-3 to Foster Maturation

(2012) Julie A. Zorn et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Recognizing Pitfalls in Virtual Screening: A Critical Review

(2012) Thomas Scior et al.   Journal of Chemical Information and Modeling

admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties

(2012) Feixiong Cheng et al.   Journal of Chemical Information and Modeling

Inhibition of Lassa virus and Ebola virus infection in host cells treated with the kinase inhibitors genistein and tyrphostin

(2011) Andrey A. Kolokoltsov et al.   ARCHIVES OF VIROLOGY

Toward in silico structure-based ADMET prediction in drug discovery

(2011) Gautier Moroy et al.   DRUG DISCOVERY TODAY

DSX: A Knowledge-Based Scoring Function for the Assessment of Protein–Ligand Complexes

(2011) Gerd Neudert et al.   Journal of Chemical Information and Modeling

DRBP76 Associates With Ebola Virus VP35 and Suppresses Viral Polymerase Function

(2011) Reed S. Shabman et al.   JOURNAL OF INFECTIOUS DISEASES

Managing the challenge of chemically reactive metabolites in drug development

(2011) B. Kevin Park et al.   NATURE REVIEWS DRUG DISCOVERY

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Use of historic metabolic biotransformation data as a means of anticipating metabolic sites using MetaPrint2D and Bioclipse

(2010) Lars Carlsson et al.   BMC BIOINFORMATICS

Ligand docking and binding site analysis with PyMOL and Autodock/Vina

(2010) Daniel Seeliger et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

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

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

New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays

(2010) Jonathan B. Baell et al.   JOURNAL OF MEDICINAL CHEMISTRY

Mutations Abrogating VP35 Interaction with Double-Stranded RNA Render Ebola Virus Avirulent in Guinea Pigs

(2010) K. C. Prins et al.   JOURNAL OF VIROLOGY

Structural basis for dsRNA recognition and interferon antagonism by Ebola VP35

(2010) Daisy W Leung et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

T-705 (favipiravir) and related compounds: Novel broad-spectrum inhibitors of RNA viral infections

(2009) Yousuke Furuta et al.   ANTIVIRAL RESEARCH

Jalview Version 2--a multiple sequence alignment editor and analysis workbench

(2009) A. M. Waterhouse et al.   BIOINFORMATICS

How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information

(2009) Johannes Kirchmair et al.   Journal of Chemical Information and Modeling

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

(2009) Oleg Trott et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Promiscuous Aggregate-Based Inhibitors Promote Enzyme Unfolding

(2009) Kristin E. D. Coan et al.   JOURNAL OF MEDICINAL CHEMISTRY

Ebola Virus VP35 Antagonizes PKR Activity through Its C-Terminal Interferon Inhibitory Domain

(2009) M. Schumann et al.   JOURNAL OF VIROLOGY

Small-Molecule Activators of a Proenzyme

(2009) D. W. Wolan et al.   SCIENCE

Physiochemical drug properties associated with in vivo toxicological outcomes

(2008) Jason D. Hughes et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection—What can we learn from earlier mistakes?

(2008) Johannes Kirchmair et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Community benchmarks for virtual screening

(2008) John J. Irwin   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Comprehensive Mechanistic Analysis of Hits from High-Throughput and Docking Screens against β-Lactamase

(2008) Kerim Babaoglu et al.   JOURNAL OF MEDICINAL CHEMISTRY

Newly Discovered Ebola Virus Associated with Hemorrhagic Fever Outbreak in Uganda

(2008) Jonathan S. Towner et al.   PLoS Pathogens