Multi-objective active machine learning rapidly improves structure–activity models and reveals new protein–protein interaction inhibitors

De Novo Fragment Design for Drug Discovery and Chemical Biology

(2015) Tiago Rodrigues et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Active-learning strategies in computer-assisted drug discovery

(2015) Daniel Reker et al.   DRUG DISCOVERY TODAY

Multidimensional De Novo Design Reveals 5-HT2BReceptor-Selective Ligands

(2014) Tiago Rodrigues et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Multi-Objective Molecular De Novo Design by Adaptive Fragment Prioritization

(2014) Michael Reutlinger et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

CXCR4: A virus’s best friend?

(2014) Kathleen L. Arnolds et al.   INFECTION GENETICS AND EVOLUTION

The role of ligand efficiency metrics in drug discovery

(2014) Andrew L. Hopkins et al.   NATURE REVIEWS DRUG DISCOVERY

Surflex-QMOD: physically meaningful QSAR

(2014) Alexander Steudle et al.   Journal of Cheminformatics

SDF-1 Inhibition Targets the Bone Marrow Niche for Cancer Therapy

(2014) Aldo M. Roccaro et al.   Cell Reports

Combining On-Chip Synthesis of a Focused Combinatorial Library with Computational Target Prediction Reveals Imidazopyridine GPCR Ligands

(2013) Michael Reutlinger et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Improved guanide compounds which bind the CXCR4 co-receptor and inhibit HIV-1 infection

(2013) Royce A. Wilkinson et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Predicting Potent Compounds via Model-Based Global Optimization

(2013) Mohsen Ahmadi et al.   Journal of Chemical Information and Modeling

Time-Split Cross-Validation as a Method for Estimating the Goodness of Prospective Prediction.

(2013) Robert P. Sheridan   Journal of Chemical Information and Modeling

Rapid Discovery of a Novel Series of Abl Kinase Inhibitors by Application of an Integrated Microfluidic Synthesis and Screening Platform

(2013) Bimbisar Desai et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

Efficient Modeling and Active Learning Discovery of Biological Responses

(2013) Armaghan W. Naik et al.   PLoS One

Small Molecule Inhibitors of CXCR4

(2013) Bikash Debnath et al.   Theranostics

Iterative Refinement of a Binding Pocket Model: Active Computational Steering of Lead Optimization

(2012) Rocco Varela et al.   JOURNAL OF MEDICINAL CHEMISTRY

Noncyclam Tetraamines Inhibit CXC Chemokine Receptor Type 4 and Target Glioma-Initiating Cells

(2012) Laia Ros-Blanco et al.   JOURNAL OF MEDICINAL CHEMISTRY

Impact of the CXCR4 structure on docking-based virtual screening of HIV entry inhibitors

(2012) Jesús M. Planesas et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Automated design of ligands to polypharmacological profiles

(2012) Jérémy Besnard et al.   NATURE

Identification of Anti-Malarial Compounds as Novel Antagonists to Chemokine Receptor CXCR4 in Pancreatic Cancer Cells

(2012) Joseph Kim et al.   PLoS One

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

An active role for machine learning in drug development

(2011) Robert F Murphy   Nature Chemical Biology

CXCL12 / CXCR4 / CXCR7 chemokine axis and cancer progression

(2010) Xueqing Sun et al.   CANCER AND METASTASIS REVIEWS

Extended-Connectivity Fingerprints

(2010) David Rogers 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

Structures of the CXCR4 Chemokine GPCR with Small-Molecule and Cyclic Peptide Antagonists

(2010) B. Wu et al.   SCIENCE

Using random forest for reliable classification and cost-sensitive learning for medical diagnosis

(2009) Fan Yang et al.   BMC BIOINFORMATICS

Identification of Hits and Lead Structure Candidates with Limited Resources by Adaptive Optimization

(2008) Andreas Schüller et al.   Journal of Chemical Information and Modeling

Virtual Screening System for Finding Structurally Diverse Hits by Active Learning

(2008) Yukiko Fujiwara et al.   Journal of Chemical Information and Modeling

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

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

Voyages to the (un)known: adaptive design of bioactive compounds

(2008) Gisbert Schneider et al.   TRENDS IN BIOTECHNOLOGY