Reaction-drivende novodesign, synthesis and testing of potential type II kinase inhibitors

Biological impact of freezing Plk1 in its inactive conformation in cancer cells

(2011) Sarah Keppner et al.   CELL CYCLE

Self-organizing molecular fingerprints: a ligand-based view on drug-like chemical space and off-target prediction

(2010) Gisbert Schneider et al.   Future Medicinal Chemistry

Predicting Polypharmacology by Binding Site Similarity: From Kinases to the Protein Universe

(2010) Francesca Milletti et al.   Journal of Chemical Information and Modeling

Activity Landscape Representations for Structure−Activity Relationship Analysis

(2010) Anne Mai Wassermann et al.   JOURNAL OF MEDICINAL CHEMISTRY

Self-Organizing Fuzzy Graphs for Structure-Based Comparison of Protein Pockets

(2010) Felix Reisen et al.   JOURNAL OF PROTEOME RESEARCH

Bioisosteric Replacement and Scaffold Hopping in Lead Generation and Optimization

(2010) Sarah R. Langdon et al.   Molecular Informatics

Stochastic Proximity Embedding: Methods and Applications

(2010) Dimitris K. Agrafiotis et al.   Molecular Informatics

Multifaceted polo-like kinases: drug targets and antitargets for cancer therapy

(2010) Klaus Strebhardt   NATURE REVIEWS DRUG DISCOVERY

Virtual screening: an endless staircase?

(2010) Gisbert Schneider   NATURE REVIEWS DRUG DISCOVERY

Efficient Drug Lead Discovery and Optimization

(2009) William L. Jorgensen   ACCOUNTS OF CHEMICAL RESEARCH

The protein tyrosine kinase inhibitors imatinib and nilotinib strongly inhibit several mammalian α-carbonic anhydrase isoforms

(2009) Seppo Parkkila et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Identification and Validation of a Potent Type II Inhibitor of Inactive Polo-like Kinase 1

(2009) Sarah Keppner et al.   ChemMedChem

From Machine Learning to Natural Product Derivatives that Selectively Activate Transcription Factor PPARγ

(2009) Matthias Rupp et al.   ChemMedChem

Kinase-targeted libraries: The design and synthesis of novel, potent, and selective kinase inhibitors

(2009) Irini Akritopoulou-Zanze et al.   DRUG DISCOVERY TODAY

Visualizing the drug target landscape

(2009) Stephen J. Campbell et al.   DRUG DISCOVERY TODAY

Characterization of Activity Landscapes Using 2D and 3D Similarity Methods:Consensus Activity Cliffs

(2009) Jose L. Medina-Franco et al.   Journal of Chemical Information and Modeling

Binding Site Similarity Analysis for the Functional Classification of the Protein Kinase Family

(2009) Sarah L. Kinnings et al.   Journal of Chemical Information and Modeling

Thinking outside the flask

(2009) Stephen Davey   NATURE

Self-Organizing Maps in Drug Discovery: Compound Library Design, Scaffold-Hopping, Repurposing

(2008) P. Schneider et al.   CURRENT MEDICINAL CHEMISTRY

Type-II Kinase Inhibitor Docking, Screening, and Profiling Using Modified Structures of Active Kinase States

(2008) Irina Kufareva et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

(2008) Gisbert Schneider et al.   TRENDS IN BIOTECHNOLOGY