Enrichment Assessment of Multiple Virtual Screening Strategies for Toll-Like Receptor 8 Agonists Based on a Maximal Unbiased Benchmarking Data Set

Toward a Benchmarking Data Set Able to Evaluate Ligand- and Structure-based Virtual Screening Using Public HTS Data

(2015) Martin Lindh et al.   Journal of Chemical Information and Modeling

Benchmarking methods and data sets for ligand enrichment assessment in virtual screening

(2015) Jie Xia et al.   METHODS

Structure-Based Design of Novel Human Toll-like Receptor 8 Agonists

(2014) Hari Prasad Kokatla et al.   ChemMedChem

An Unbiased Method To Build Benchmarking Sets for Ligand-Based Virtual Screening and its Application To GPCRs

(2014) Jie Xia et al.   Journal of Chemical Information and Modeling

Structure–Activity Relationship Analysis of Imidazoquinolines with Toll-like Receptors 7 and 8 Selectivity and Enhanced Cytokine Induction

(2014) Charles E. Schiaffo et al.   JOURNAL OF MEDICINAL CHEMISTRY

Determinants of Activity at Human Toll-like Receptors 7 and 8: Quantitative Structure–Activity Relationship (QSAR) of Diverse Heterocyclic Scaffolds

(2014) Euna Yoo et al.   JOURNAL OF MEDICINAL CHEMISTRY

Ligand-Based Pharmacophore Modeling and Virtual Screening for the Discovery of Novel 17β-Hydroxysteroid Dehydrogenase 2 Inhibitors

(2014) Anna Vuorinen et al.   JOURNAL OF MEDICINAL CHEMISTRY

The use of Toll-like receptor 7/8 agonists as vaccine adjuvants

(2013) John P Vasilakos et al.   Expert Review of Vaccines

Evaluation and Optimization of Virtual Screening Workflows with DEKOIS 2.0 – A Public Library of Challenging Docking Benchmark Sets

(2013) Matthias R. Bauer et al.   Journal of Chemical Information and Modeling

Exquisite Selectivity for Human Toll-Like Receptor 8 in Substituted Furo[2,3-c]quinolines

(2013) Hari Prasad Kokatla et al.   JOURNAL OF MEDICINAL CHEMISTRY

Identification of novel inhibitors against Mycobacterium tuberculosis l-alanine dehydrogenase (MTB-AlaDH) through structure-based virtual screening

(2013) Shalini Saxena et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Toll-Like Receptor 7 Agonists: Chemical Feature Based Pharmacophore Identification and Molecular Docking Studies

(2013) Hui Yu et al.   PLoS One

Structural Reorganization of the Toll-Like Receptor 8 Dimer Induced by Agonistic Ligands

(2013) H. Tanji et al.   SCIENCE

DecoyFinder: an easy-to-use python GUI application for building target-specific decoy sets

(2012) Adrià Cereto-Massagué et al.   BIOINFORMATICS

Imidazoquinoline Toll-like receptor 8 agonists activate human newborn monocytes and dendritic cells through adenosine-refractory and caspase-1–dependent pathways

(2012) Victoria J. Philbin et al.   JOURNAL OF ALLERGY AND CLINICAL IMMUNOLOGY

ZINC: A Free Tool to Discover Chemistry for Biology

(2012) John J. Irwin et al.   Journal of Chemical Information and Modeling

Structure–Activity Relationships in Human Toll-like Receptor 8-Active 2,3-Diamino-furo[2,3-c]pyridines

(2012) Deepak B. Salunke et al.   JOURNAL OF MEDICINAL CHEMISTRY

Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking

(2012) Michael M. Mysinger et al.   JOURNAL OF MEDICINAL CHEMISTRY

Assessment of a Rule-Based Virtual Screening Technology (INDDEx) on a Benchmark Data Set

(2012) Christopher R. Reynolds et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Toll-like receptor-8 agonistic activities in C2, C4, and C8 modified thiazolo[4,5-c]quinolines

(2012) Hari Prasad Kokatla et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Preliminary evaluation of a 3H imidazoquinoline library as dual TLR7/TLR8 antagonists

(2011) Nikunj M. Shukla et al.   BIOORGANIC & MEDICINAL CHEMISTRY

DEKOIS: Demanding Evaluation Kits for Objectivein SilicoScreening — A Versatile Tool for Benchmarking Docking Programs and Scoring Functions

(2011) Simon M. Vogel et al.   Journal of Chemical Information and Modeling

REPROVIS-DB: A Benchmark System for Ligand-Based Virtual Screening Derived from Reproducible Prospective Applications

(2011) Peter Ripphausen et al.   Journal of Chemical Information and Modeling

Pharmacophore modeling and applications in drug discovery: challenges and recent advances

(2010) Sheng-Yong Yang   DRUG DISCOVERY TODAY

Virtual screening: an endless staircase?

(2010) Gisbert Schneider   NATURE REVIEWS DRUG DISCOVERY

Maximum Unbiased Validation (MUV) Data Sets for Virtual Screening Based on PubChem Bioactivity Data

(2009) Sebastian G. Rohrer et al.   Journal of Chemical Information and Modeling

What do we know and when do we know it?

(2008) Anthony Nicholls   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Assessment of Scaffold Hopping Efficiency by Use of Molecular Interaction Fingerprints

(2008) Jennifer Venhorst et al.   JOURNAL OF MEDICINAL CHEMISTRY

Small Molecule Modulators of Toll-like Receptors

(2008) Michael Czarniecki   JOURNAL OF MEDICINAL CHEMISTRY