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

Form follows function: Shape analysis of protein cavities for receptor-based drug design

(2009) Martin Weisel et al.   PROTEOMICS

From Molecular Shape to Potent Bioactive Agents II: Fragment-Based de novo Design

(2008) Ewgenij Proschak et al.   ChemMedChem

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

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

Computational analysis of ligand relationships within target families

(2008) Jürgen Bajorath   CURRENT OPINION IN CHEMICAL BIOLOGY

Molecular Docking of Cathepsin L Inhibitors in the Binding Site of Papain

(2008) Mary Pat Beavers et al.   Journal of Chemical Information and Modeling

SuperPred: drug classification and target prediction

(2008) M. Dunkel et al.   NUCLEIC ACIDS RESEARCH

Molecule-pharmacophore superpositioning and pattern matching in computational drug design

(2007) G WOLBER   DRUG DISCOVERY TODAY

Binding similarity network of ligand

(2007) Keunwan Park et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS