Cheminformatics-aided discovery of small-molecule Protein-Protein Interaction (PPI) dual inhibitors of Tumor Necrosis Factor (TNF) and Receptor Activator of NF-κB Ligand (RANKL)

QSAR model for predicting cell viability of human embryonic kidney cells exposed to SiO 2 nanoparticles

(2016) Serena Manganelli et al.   CHEMOSPHERE

Editorial: Towards Open Access for Cheminformatics

(2016) Georgia Melagraki et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

A Risk Assessment Tool for the Virtual Screening of Metal Oxide Nanoparticles through Enalos InSilicoNano Platform

(2015) Georgia Melagraki et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

ZINC 15 – Ligand Discovery for Everyone

(2015) Teague Sterling et al.   Journal of Chemical Information and Modeling

Machine Learning Assisted Design of Highly Active Peptides for Drug Discovery

(2015) Sébastien Giguère et al.   PLoS Computational Biology

Rationally Designed Less Toxic SPD-304 Analogs and Preliminary Evaluation of Their TNF Inhibitory Effects

(2014) Polyxeni Alexiou et al.   ARCHIV DER PHARMAZIE

Enalos InSilicoNano platform: an online decision support tool for the design and virtual screening of nanoparticles

(2014) Georgia Melagraki et al.   RSC Advances

Machine Learning Estimates of Natural Product Conformational Energies

(2014) Matthias Rupp et al.   PLoS Computational Biology

Enalos KNIME nodes: Exploring corrosion inhibition of steel in acidic medium

(2013) Georgia Melagraki et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald

(2013) Romelia Salomon-Ferrer et al.   Journal of Chemical Theory and Computation

A statistical approach for optimization of RANKL overexpression in Escherichia coli: Purification and characterization of the protein

(2013) Christos P. Papaneophytou et al.   PROTEIN EXPRESSION AND PURIFICATION

JSME: a free molecule editor in JavaScript

(2013) Bruno Bienfait et al.   Journal of Cheminformatics

A Metal-Based Inhibitor of Tumor Necrosis Factor-α

(2012) Chung-Hang Leung et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Small-Molecule Inhibitors of Protein-Protein Interactions: How to Mimic a Protein Partner

(2012) David C. Fry   CURRENT PHARMACEUTICAL DESIGN

Small-molecule inhibitors of the interaction between TNF and TNFR

(2012) Jessica M Davis et al.   Future Medicinal Chemistry

Chemocentric Informatics Approach to Drug Discovery: Identification and Experimental Validation of Selective Estrogen Receptor Modulators as Ligands of 5-Hydroxytryptamine-6 Receptors and as Potential Cognition Enhancers

(2012) Rima Hajjo et al.   JOURNAL OF MEDICINAL CHEMISTRY

Optimization of TNF-α overexpression in Escherichia coli using response surface methodology: Purification of the protein and oligomerization studies

(2012) Christos P. Papaneophytou et al.   PROTEIN EXPRESSION AND PURIFICATION

Solvent Selection for Insoluble Ligands, a Challenge for Biological Assay Development: A TNF-α/SPD304 Study

(2012) Christos P. Papaneophytou et al.   ACS Medicinal Chemistry Letters

An overview of the Amber biomolecular simulation package

(2012) Romelia Salomon-Ferrer et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Structure-Based Repurposing of FDA-Approved Drugs as TNF-α Inhibitors

(2011) Chung-Hang Leung et al.   ChemMedChem

A RANKL G278R mutation causing osteopetrosis identifies a functional amino acid essential for trimer assembly in RANKL and TNF

(2011) Eleni Douni et al.   HUMAN MOLECULAR GENETICS

The perspectives of computational chemistry modeling

(2011) Igor V. Tetko   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Small Molecule Inhibitors of Regulators of G Protein Signaling (RGS) Proteins

(2011) Emma M. Turner et al.   ACS Medicinal Chemistry Letters

Prediction of Cell Penetrating Peptides by Support Vector Machines

(2011) William S. Sanders et al.   PLoS Computational Biology

Two Birds with One Stone? Possible Dual-Targeting H1N1 Inhibitors from Traditional Chinese Medicine

(2011) Su-Sen Chang et al.   PLoS Computational Biology

Identification of Potent EGFR Inhibitors from TCM Database@Taiwan

(2011) Shun-Chieh Yang et al.   PLoS Computational Biology

Structure-Based Discovery of Natural-Product-like TNF-α Inhibitors

(2010) Daniel Shiu-Hin Chan et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

In Silico Exploration for Identifying Structure-Activity Relationship of MEK Inhibition and Oral Bioavailability for Isothiazole Derivatives

(2010) Georgia Melagraki et al.   Chemical Biology & Drug Design

Small-molecule protein-protein interaction inhibitors: Therapeutic potential in light of molecular size, chemical space, and ligand binding efficiency considerations

(2010) Peter Buchwald   IUBMB LIFE

Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations

(2010) Tingjun Hou et al.   Journal of Chemical Information and Modeling

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

Golimumab

(2010) Sohini Mazumdar et al.   mAbs

Certolizumab Pegol

(2010) Niti Goel et al.   mAbs

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

Transmembrane TNF- : structure, function and interaction with anti-TNF agents

(2010) T. Horiuchi et al.   RHEUMATOLOGY

Inhibition of protein–protein interactions using designed molecules

(2009) Andrew J. Wilson   CHEMICAL SOCIETY REVIEWS

The Applications of Machine Learning Algorithms in the Modeling of Estrogen-Like Chemicals

(2009) Huanxiang Liu et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Antagonists of TNF action: clinical experience and new developments

(2009) Roland E Kontermann et al.   Expert Opinion on Drug Discovery

Making drug design second nature

(2009) Dan L. Sackett et al.   Nature Chemistry

Denosumab for Prevention of Fractures in Postmenopausal Women with Osteoporosis

(2009) Steven R. Cummings et al.   NEW ENGLAND JOURNAL OF MEDICINE

Mold2, Molecular Descriptors from 2D Structures for Chemoinformatics and Toxicoinformatics

(2008) Huixiao Hong et al.   Journal of Chemical Information and Modeling

Suramin: Clinical Uses and Structure-Activity Relationships

(2008) Ross McGeary et al.   MINI-REVIEWS IN MEDICINAL CHEMISTRY

Metabolic Activation of a Novel 3-Substituted Indole-Containing TNF-α Inhibitor: Dehydrogenation and Inactivation of CYP3A4

(2007) Hao Sun et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Development and Evaluation of a QSPR Model for the Prediction of Diamagnetic Susceptibility

(2007) Antreas Afantitis et al.   Quantitative structure-activity relationships & combinatorial science