Molecular Determinants of EphA2 and EphB2 Antagonism Enable the Design of Ligands with Improved Selectivity

Unbinding Kinetics of Muscarinic M3 Receptor Antagonists Explained by Metadynamics Simulations

(2023) Francesca Galvani et al.   Journal of Chemical Information and Modeling

The Roles of EphB2 in Cancer

(2022) Wei Liu et al.   Frontiers in Cell and Developmental Biology

Protein-Protein Interaction Inhibitors Targeting the Eph-Ephrin System with a Focus on Amino Acid Conjugates of Bile Acids

(2022) Lorenzo Guidetti et al.   Pharmaceuticals

A phase 1 safety and bioimaging trial of antibody DS-8895a against EphA2 in patients with advanced or metastatic EphA2 positive cancers

(2022) Hui K. Gan et al.   INVESTIGATIONAL NEW DRUGS

Targefrin: A Potent Agent Targeting the Ligand Binding Domain of EphA2

(2022) Carlo Baggio et al.   Journal of Medicinal Chemistry

OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space

(2021) Chao Lu et al.   Journal of Chemical Theory and Computation

A review on the role of different ephrins in glioma

(2021) Bochi Zhu et al.   EUROPEAN JOURNAL OF PHARMACOLOGY

Sampling Conformational Changes of Bound Ligands Using Nonequilibrium Candidate Monte Carlo and Molecular Dynamics

(2020) Sukanya Sasmal et al.   Journal of Chemical Theory and Computation

The role of Eph receptors in cancer and how to target them: novel approaches in cancer treatment

(2020) Oscar J Buckens et al.   EXPERT OPINION ON INVESTIGATIONAL DRUGS

Ephrin or not? Six tough questions on Eph targeting

(2020) Carmine Giorgio et al.   EXPERT OPINION ON THERAPEUTIC TARGETS

MMAE delivery using the Bicycle toxin conjugate BT5528

(2020) Gavin Bennett et al.   MOLECULAR CANCER THERAPEUTICS

Chiral Recognition of Flexible Melatonin Receptor Ligands Induced by Conformational Equilibria

(2020) Gian Marco Elisi et al.   MOLECULES

Roles of EphA1/A2 and ephrin-A1 in cancer

(2019) Katsuaki Ieguchi et al.   CANCER SCIENCE

D3R Grand Challenge 3: blind prediction of protein–ligand poses and affinity rankings

(2019) Zied Gaieb et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

The Small Molecule Ephrin Receptor Inhibitor, GLPG1790, Reduces Renewal Capabilities of Cancer Stem Cells, Showing Anti-Tumour Efficacy on Preclinical Glioblastoma Models

(2019) Giovanni Gravina et al.   Cancers

L718Q mutant EGFR escapes covalent inhibition by stabilizing a non-reactive conformation of the lung cancer drug osimertinib

(2018) D. Callegari et al.   Chemical Science

UniPR1331, a small molecule targeting Eph/ephrin interaction, prolongs survival in glioblastoma and potentiates the effect of antiangiogenic therapy in mice

(2018) Claudio Festuccia et al.   Oncotarget

Atropisomerism and Conformational Equilibria: Impact on PI3Kδ Inhibition of 2-((6-Amino-9H-purin-9-yl)methyl)-5-methyl-3-(o-tolyl)quinazolin-4(3H)-one (IC87114) and Its Conformationally Restricted Analogs

(2017) Alessio Lodola et al.   JOURNAL OF MEDICINAL CHEMISTRY

Metadynamics for Perspective Drug Design: Computationally Driven Synthesis of New Protein–Protein Interaction Inhibitors Targeting the EphA2 Receptor

(2017) Matteo Incerti et al.   JOURNAL OF MEDICINAL CHEMISTRY

Exploiting Free-Energy Minima to Design Novel EphA2 Protein-Protein Antagonists: From Simulation to Experiment and Return

(2016) Simonetta Russo et al.   CHEMISTRY-A EUROPEAN JOURNAL

Role of Molecular Dynamics and Related Methods in Drug Discovery

(2016) Marco De Vivo et al.   JOURNAL OF MEDICINAL CHEMISTRY

Simultaneous targeting of Eph receptors in glioblastoma

(2016) Sara Ferluga et al.   Oncotarget

Eph Receptors and Ephrins: Therapeutic Opportunities

(2015) Antonio Barquilla et al.   Annual Review of Pharmacology and Toxicology

Eph Receptors as Drug Targets: Single-Chain Antibodies and Beyond

(2015) Urpo Lamminmaki et al.   CURRENT DRUG TARGETS

Targeting the Eph System with Peptides and Peptide Conjugates

(2015) Stefan Riedl et al.   CURRENT DRUG TARGETS

The impact of molecular dynamics on drug design: applications for the characterization of ligand–macromolecule complexes

(2015) Jérémie Mortier et al.   DRUG DISCOVERY TODAY

Δ5-Cholenoyl-amino acids as selective and orally available antagonists of the Eph–ephrin system

(2015) Riccardo Castelli et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Molecular dynamics in drug design

(2015) Hongtao Zhao et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Highly Potent and Selective MT2 Melatonin Receptor Full Agonists from Conformational Analysis of 1-Benzyl-2-acylaminomethyl-tetrahydroquinolines

(2015) Gilberto Spadoni et al.   JOURNAL OF MEDICINAL CHEMISTRY

What can we learn from molecular dynamics simulations for GPCR drug design?

(2015) Christofer S. Tautermann et al.   Computational and Structural Biotechnology Journal

Eph receptors as therapeutic targets in glioblastoma

(2014) B W Day et al.   BRITISH JOURNAL OF CANCER

Combining Ligand- and Structure-Based Approaches for the Discovery of New Inhibitors of the EPHA2–ephrin-A1 Interaction

(2014) Daniele Pala et al.   Journal of Chemical Information and Modeling

Therapeutic targeting of EPH receptors and their ligands

(2013) Andrew W. Boyd et al.   NATURE REVIEWS DRUG DISCOVERY

The EphA2 Receptor Drives Self-Renewal and Tumorigenicity in Stem-like Tumor-Propagating Cells from Human Glioblastomas

(2012) Elena Binda et al.   CANCER CELL

Biphenyl-3-yl alkylcarbamates as fatty acid amide hydrolase (FAAH) inhibitors: Steric effects of N-alkyl chain on rat plasma and liver stability

(2011) Federica Vacondio et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

How Does a Drug Molecule Find Its Target Binding Site?

(2011) Yibing Shan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Complete reconstruction of an enzyme-inhibitor binding process by molecular dynamics simulations

(2011) I. Buch et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Ectodomain structures of Eph receptors

(2011) Juha P. Himanen   SEMINARS IN CELL & DEVELOPMENTAL BIOLOGY

Emerging strategies for EphA2 receptor targeting for cancer therapeutics

(2010) Manish Tandon et al.   EXPERT OPINION ON THERAPEUTIC TARGETS

Advances and Challenges in Protein-Ligand Docking

(2010) Sheng-You Huang et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Ligand recognition by A-class Eph receptors: crystal structures of the EphA2 ligand-binding domain and the EphA2/ephrin-A1 complex

(2009) Juha P Himanen et al.   EMBO REPORTS

Identifying and Characterizing Binding Sites and Assessing Druggability

(2009) Thomas A. Halgren   Journal of Chemical Information and Modeling

Eph-Ephrin Bidirectional Signaling in Physiology and Disease

(2008) Elena B. Pasquale   CELL

The EphA2 Receptor and EphrinA1 Ligand in Solid Tumors: Function and Therapeutic Targeting

(2008) J. Wykosky et al.   MOLECULAR CANCER RESEARCH