Discriminating agonist and antagonist ligands of the nuclear receptors using 3D-pharmacophores

Optimized Virtual Screening Workflow for the Identification of Novel G-Quadruplex Ligands

(2016) Teresa Kaserer et al.   Journal of Chemical Information and Modeling

Pharmacophore modeling improves virtual screening for novel peroxisome proliferator-activated receptor-gamma ligands

(2015) Stephanie N. Lewis et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Methods for generating and applying pharmacophore models as virtual screening filters and for bioactivity profiling

(2015) Anna Vuorinen et al.   METHODS

Hierarchical virtual screening approaches in small molecule drug discovery

(2015) Ashutosh Kumar et al.   METHODS

Pharmacophore Models and Pharmacophore-Based Virtual Screening: Concepts and Applications Exemplified on Hydroxysteroid Dehydrogenases

(2015) Teresa Kaserer et al.   MOLECULES

Tubulin inhibitors: pharmacophore modeling, virtual screening and molecular docking

(2014) Miao-miao Niu et al.   ACTA PHARMACOLOGICA SINICA

Monocyclic 4-amino-6-(phenylamino)-1,3,5-triazines as inhibitors of human DNA topoisomerase IIα

(2014) Barbara Pogorelčnik et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Competitive molecular docking approach for predicting estrogen receptor subtype α agonists and antagonists

(2014) Hui Wen Ng et al.   BMC BIOINFORMATICS

Pharmacophore modeling for COX-1 and -2 inhibitors with LigandScout in comparison to Discovery Studio

(2014) Veronika Temml et al.   Future Medicinal Chemistry

Importance of the Pharmacological Profile of the Bound Ligand in Enrichment on Nuclear Receptors: Toward the Use of Experimentally Validated Decoy Ligands

(2014) Nathalie Lagarde et al.   Journal of Chemical Information and Modeling

Identification and Validation of Novel PERK Inhibitors

(2014) Qiantao Wang et al.   Journal of Chemical Information and Modeling

Endocrine Disruptome—An Open Source Prediction Tool for Assessing Endocrine Disruption Potential through Nuclear Receptor Binding

(2014) Katra Kolšek et al.   Journal of Chemical Information and Modeling

Identification of Novel Serotonin Transporter Compounds by Virtual Screening

(2014) Mari Gabrielsen et al.   Journal of Chemical Information and Modeling

Discovery of New Liver X Receptor Agonists by Pharmacophore Modeling and Shape-Based Virtual Screening

(2014) Veronika Temml et al.   Journal of Chemical Information and Modeling

NRLiSt BDB, the Manually Curated Nuclear Receptors Ligands and Structures Benchmarking Database

(2014) Nathalie Lagarde et al.   JOURNAL OF MEDICINAL CHEMISTRY

Identification of p38α MAP kinase inhibitors by pharmacophore based virtual screening

(2014) Rahul P. Gangwal et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Prediction of binding affinity and efficacy of thyroid hormone receptor ligands using QSAR and structure-based modeling methods

(2014) Regina Politi et al.   TOXICOLOGY AND APPLIED PHARMACOLOGY

Minimalist Hybrid Ligand/Receptor-Based Pharmacophore Model for CXCR4 Applied to a Small-Library of Marine Natural Products Led to the Identification of Phidianidine A as a New CXCR4 Ligand Exhibiting Antagonist Activity

(2013) Rosa Maria Vitale et al.   ACS Chemical Biology

Rational design of small molecules targeting the C2 domain of coagulation factor VIII

(2013) G. A. F. Nicolaes et al.   BLOOD

Molecular determinants for nuclear receptors selectivity: Chemometric analysis, dockings and site-directed mutagenesis of dual peroxisome proliferator-activated receptors α/γ agonists

(2013) Antonio Carrieri et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Pharmacophore Model Refinement for 11β-Hydroxysteroid Dehydrogenase Inhibitors: Search for Modulators of Intracellular Glucocorticoid Concentrations

(2013) Anna Vuorinen et al.   Molecular Informatics

A Linear Combination of Pharmacophore Hypotheses as a New Tool in Search of New Active Compounds – An Application for 5-HT1A Receptor Ligands

(2013) Dawid Warszycki et al.   PLoS One

Identification of putative estrogen receptor-mediated endocrine disrupting chemicals using QSAR- and structure-based virtual screening approaches

(2013) Liying Zhang et al.   TOXICOLOGY AND APPLIED PHARMACOLOGY

Identification of Novel Liver X Receptor Activators by Structure-Based Modeling

(2012) Susanne von Grafenstein et al.   Journal of Chemical Information and Modeling

Comparative Analysis of Pharmacophore Screening Tools

(2012) Marijn P. A. Sanders et al.   Journal of Chemical Information and Modeling

Identification of CK2 inhibitors with new scaffolds by a hybrid virtual screening approach based on Bayesian model; pharmacophore hypothesis and molecular docking

(2012) Lei Di-wu et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Pharmacophore-based discovery of FXR-agonists. Part II: Identification of bioactive triterpenes from Ganoderma lucidum

(2011) Ulrike Grienke et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Three-Dimensional Pharmacophore Modeling of Liver-X Receptor Agonists

(2011) Wenxia Zhao et al.   Journal of Chemical Information and Modeling

Multiple Pharmacophore Models Combined with Molecular Docking: A Reliable Way for Efficiently Identifying Novel PDE4 Inhibitors with High Structural Diversity

(2010) Zhi Chen et al.   Journal of Chemical Information and Modeling

One Concept, Three Implementations of 3D Pharmacophore-Based Virtual Screening: Distinct Coverage of Chemical Search Space

(2010) Gudrun M. Spitzer et al.   Journal of Chemical Information and Modeling

Discovery and SAR of Thiazolidine-2,4-dione Analogues as Insulin-like Growth Factor-1 Receptor (IGF-1R) Inhibitors via Hierarchical Virtual Screening

(2010) Xiaofeng Liu et al.   JOURNAL OF MEDICINAL CHEMISTRY

What are nuclear receptor ligands?

(2010) Frances M. Sladek   MOLECULAR AND CELLULAR ENDOCRINOLOGY

Exploration of endocrine-disrupting chemicals on estrogen receptor α by the agonist/antagonist differential-docking screening (AADS) method: 4-(1-Adamantyl)phenol as a potent endocrine disruptor candidate

(2009) Takeru Nose et al.   TOXICOLOGY LETTERS

Nuclear receptor drug discovery

(2008) Taosheng Chen   CURRENT OPINION IN CHEMICAL BIOLOGY

Knowledge Based Identification of Potent Antitubercular Compounds Using Structure Based Virtual Screening and Structure Interaction Fingerprints

(2008) Ashutosh Kumar et al.   Journal of Chemical Information and Modeling