Keywords:Combinatorial docking, Diversity, Drug-likeness, Library design, Similarity
AbstractThis 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.
How to Cite
F. Stoll, Chimia 2003, 57, 224, DOI: 10.2533/000942903777679307.
Copyright (c) 2003 Swiss Chemical Society
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.