Library Design

Abstract

This review aims at giving a short introduction to the most important areas of library design. The description of compounds by descriptors and fingerprints, and similarity-based clustering techniques are illustrated in the context of untargeted library design. For lead finding and lead optimization libraries it touches on ligand-based combinatorial design, structure-based design, docking and scoring techniques, and fragment-based de novo design. It is shown that computational and combinatorial chemistry can be successfully combined in the design process.

Keywords

• Combinatorial docking
• Diversity
• Drug-likeness
• Library design
• Similarity