Experimental and Computational Active Site Mapping as a Starting Point to Fragment-Based Lead Discovery

Mutants of protein kinase A that mimic the ATP-binding site of Aurora kinase

(2011) Alexander Pflug et al.   BIOCHEMICAL JOURNAL

fconv: format conversion, manipulation and feature computation of molecular data

(2011) G. Neudert et al.   BIOINFORMATICS

DSX: A Knowledge-Based Scoring Function for the Assessment of Protein–Ligand Complexes

(2011) Gerd Neudert et al.   Journal of Chemical Information and Modeling

Impact of high-throughput screening in biomedical research

(2011) Ricardo Macarron et al.   NATURE REVIEWS DRUG DISCOVERY

PHENIX: a comprehensive Python-based system for macromolecular structure solution

(2010) Paul D. Adams et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Displacement of disordered water molecules from hydrophobic pocket creates enthalpic signature: Binding of phosphonamidate to the S1'-pocket of thermolysin

(2010) L. Englert et al.   BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS

Structure of a secreted aspartic protease from C. albicans complexed with a potent inhibitor: Implications for the design of antifungal agents

(2010) Cele Abad-Zapatero et al.   PROTEIN SCIENCE

Transforming fragments into candidates: small becomes big in medicinal chemistry

(2009) Gerdien E. de Kloe et al.   DRUG DISCOVERY TODAY

Think Twice: Understanding the High Potency of Bis(phenyl)methane Inhibitors of Thrombin

(2009) Bernhard Baum et al.   JOURNAL OF MOLECULAR BIOLOGY

Crystallography-Independent Determination of Ligand Binding Modes

(2008) Julien Orts et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

ABT-263: A Potent and Orally Bioavailable Bcl-2 Family Inhibitor

(2008) C. Tse et al.   CANCER RESEARCH