Chemoinformatics - similarity and diversity in chemical libraries.
Molecular similarity and molecular diversity techniques lie at the heart of attempts to design structurally diverse combinatorial libraries for the identification of novel bioactive compounds. Recent advances include the development of new types of selection algorithm, the validation of such algorithms, the use of filtering systems to screen out undesirable molecules prior to the design of a library, and the integration of similarity and diversity analysis with other methods for computer-aided molecular design.
Willett
P
P
Department of Information Studies, University of Sheffield, Sheffield, S10 2TN, UK. p.willett@sheffield.ac.uk
D000465:Algorithms; D020650:Combinatorial Chemistry Techniques / Q000379:methods*; D017076:Computer-Aided Design; D015195:Drug Design; D015203:Reproducibility of Results; D013329:Structure-Activity Relationship