De Novo Fragment Design for Drug Discovery and Chemical Biology

Dual-display of small molecules enables the discovery of ligand pairs and facilitates affinity maturation

(2015) Moreno Wichert et al.   Nature Chemistry

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

Death-associated protein kinase 3 mediates vascular structural remodelling via stimulating smooth muscle cell proliferation and migration

(2014) Tatsuya Usui et al.   CLINICAL SCIENCE

Steering Target Selectivity and Potency by Fragment-Based De Novo Drug Design

(2013) Tiago Rodrigues et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

(2013) Michael Reutlinger et al.   Molecular Informatics

PubChem BioAssay: 2014 update

(2013) Yanli Wang et al.   NUCLEIC ACIDS RESEARCH

The ChEMBL bioactivity database: an update

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

Drugs by Numbers: Reaction-Driven De Novo Design of Potent and Selective Anticancer Leads

(2012) Birgit Spänkuch et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Fragment Informatics and Computational Fragment-Based Drug Design: An Overview and Update

(2012) Chunquan Sheng et al.   MEDICINAL RESEARCH REVIEWS

Automated design of ligands to polypharmacological profiles

(2012) Jérémy Besnard et al.   NATURE

Fragment-based lead discovery grows up

(2012) Monya Baker   NATURE REVIEWS DRUG DISCOVERY

DOGS: Reaction-Driven de novo Design of Bioactive Compounds

(2012) Markus Hartenfeller et al.   PLoS Computational Biology

Neighborhood-Preserving Visualization of Adaptive Structure-Activity Landscapes: Application to Drug Discovery

(2011) Michael Reutlinger et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Cancer-Associated Loss-of-Function Mutations Implicate DAPK3 as a Tumor-Suppressing Kinase

(2011) J. Brognard et al.   CANCER RESEARCH

7,8-Dichloro-1-oxo-β-carbolines as a Versatile Scaffold for the Development of Potent and Selective Kinase Inhibitors with Unusual Binding Modes

(2011) Kilian Huber et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

Small molecules of different origins have distinct distributions of structural complexity that correlate with protein-binding profiles

(2010) P. A. Clemons et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

MolProbity: all-atom structure validation for macromolecular crystallography

(2009) Vincent B. Chen et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Protein promiscuity and its implications for biotechnology

(2009) Irene Nobeli et al.   NATURE BIOTECHNOLOGY

The rise of fragment-based drug discovery

(2009) Christopher W. Murray et al.   Nature Chemistry

Activation segment dimerization: a mechanism for kinase autophosphorylation of non-consensus sites

(2008) Ashley C W Pike et al.   EMBO JOURNAL