Virtual Compound Libraries: A New Approach to Decision Making in Molecular Discovery Research
RICHARD D. III CRAMER, David E. Patterson, Robert D. Clark, Farhad Soltanshahi, Michael S. Lawless · Journal of Chemical Information and Computer Sciences · 1998
Virtual compound libraries, descriptions of all of the structures that might be produced by specified transformations involving specified reagents, are especially useful in molecular discovery when suitably fast and relevant searching techniques are available. Issues to be considered include fundamental data structures, neighborhood searching principles, useful searching approaches and techniques, library definition and construction, algorithmic details of library comparison, and user interfaces.