Synthetic Activators of Cell Migration Designed by Constructive Machine Learning

Automated De Novo Drug Design - “Are we nearly there yet?”

(2019) Gisbert Schneider et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

De Novo Design of Bioactive Small Molecules by Artificial Intelligence

(2018) Daniel Merk et al.   Molecular Informatics

Artificial Intelligence in Drug Design

(2018) Gerhard Hessler et al.   MOLECULES

Generative Recurrent Networks for De Novo Drug Design

(2017) Anvita Gupta et al.   Molecular Informatics

Molecular de-novo design through deep reinforcement learning

(2017) Marcus Olivecrona et al.   Journal of Cheminformatics

Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks

(2017) Marwin H. S. Segler et al.   ACS Central Science

Discovery of non-peptide small molecular CXCR4 antagonists as anti-HIV agents: Recent advances and future opportunities

(2016) Heng Zhang et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Macromolecular target prediction by self-organizing feature maps

(2016) Gisbert Schneider et al.   Expert Opinion on Drug Discovery

Dopamine D2 receptor suppresses gastric cancer cell invasion and migration via inhibition of EGFR/AKT/MMP-13 pathway

(2016) Hongli Huang et al.   INTERNATIONAL IMMUNOPHARMACOLOGY

Expansion of the Gene Ontology knowledgebase and resources

(2016)   NUCLEIC ACIDS RESEARCH

Insights into the Mechanism of Inhibition of CXCR4: Identification of Piperidinylethanamine Analogs as Anti-HIV-1 Inhibitors

(2015) Debananda Das et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

Discovery of novel N -aryl piperazine CXCR4 antagonists

(2015) Huanyu Zhao et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Discovery of Novel CXCR2 Inhibitors Using Ligand-Based Pharmacophore Models

(2015) Helen Ha et al.   Journal of Chemical Information and Modeling

Development of Novel CXC Chemokine Receptor 7 (CXCR7) Ligands: Selectivity Switch from CXCR4 Antagonists with a Cyclic Pentapeptide Scaffold

(2015) Shinya Oishi et al.   JOURNAL OF MEDICINAL CHEMISTRY

Probing the Molecular Interactions between CXC Chemokine Receptor 4 (CXCR4) and an Arginine-Based Tripeptidomimetic Antagonist (KRH-1636)

(2015) Zack G. Zachariassen et al.   JOURNAL OF MEDICINAL CHEMISTRY

Computer-assisted quantification of motile and invasive capabilities of cancer cells

(2015) Karthiga Santhana Kumar et al.   Scientific Reports

Design, synthesis, and biological evaluation of scaffold-based tripeptidomimetic antagonists for CXC chemokine receptor 4 (CXCR4)

(2014) Zack G. Zachariassen et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Identifying the macromolecular targets of de novo-designed chemical entities through self-organizing map consensus

(2014) D. Reker et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Chemically Advanced Template Search (CATS) for Scaffold-Hopping and Prospective Target Prediction for ‘Orphan’ Molecules

(2013) Michael Reutlinger et al.   Molecular Informatics

The ChEMBL bioactivity database: an update

(2013) A. Patrícia Bento et al.   NUCLEIC ACIDS RESEARCH

Discovery of Tetrahydroisoquinoline-Based CXCR4 Antagonists

(2013) Valarie M. Truax et al.   ACS Medicinal Chemistry Letters

Structure-based ligand discovery for the protein-protein interface of chemokine receptor CXCR4

(2012) M. M. Mysinger et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Design of novel CXCR4 antagonists that are potent inhibitors of T-tropic (X4) HIV-1 replication

(2011) Renato Skerlj et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

ChEMBL: a large-scale bioactivity database for drug discovery

(2011) A. Gaulton et al.   NUCLEIC ACIDS RESEARCH

Synthesis and SAR of novel isoquinoline CXCR4 antagonists with potent anti-HIV activity

(2010) John F. Miller et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Synthesis and SAR of novel CXCR4 antagonists that are potent inhibitors of T tropic (X4) HIV-1 replication

(2010) Renato Skerlj et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Discovery of Novel Small Molecule Orally Bioavailable C−X−C Chemokine Receptor 4 Antagonists That Are Potent Inhibitors of T-Tropic (X4) HIV-1 Replication

(2010) Renato T. Skerlj et al.   JOURNAL OF MEDICINAL CHEMISTRY

The AMD3100 story: The path to the discovery of a stem cell mobilizer (Mozobil)

(2009) Erik De Clercq   BIOCHEMICAL PHARMACOLOGY

CXCR7 heterodimerizes with CXCR4 and regulates CXCL12-mediated G protein signaling

(2009) A. Levoye et al.   BLOOD

Orally Bioavailable Isothioureas Block Function of the Chemokine Receptor CXCR4 In Vitro and In Vivo

(2008) Gebhard Thoma et al.   JOURNAL OF MEDICINAL CHEMISTRY

Chemokine signaling in cancer: One hump or two?

(2008) Joshua B. Rubin   SEMINARS IN CANCER BIOLOGY