Open AccessLibrary Design
Author(s) -
Friederike Stoll
Publication year - 2003
Publication title -
chimia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.387
H-Index - 55
eISSN - 2673-2424
pISSN - 0009-4293
DOI - 10.2533/000942903777679307
Subject(s) - context (archaeology) , computer science , cluster analysis , combinatorial chemistry , computational biology , biochemical engineering , chemistry , engineering , artificial intelligence , biology , paleontology
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.