Implementation of a System for Reagent Selection and Library Enumeration, Profiling, and Design
Andrew R. Leach, John Bradshaw, Darren V. S. Green, Michael M. Hann, John J. Delany · Journal of Chemical Information and Computer Sciences · 1999
We describe an integrated suite of computational tools which are used to assist in the selection of compounds for biological assays and the design of combinatorial libraries. These functions are delivered in a platform-independent manner via a corporate intranet and are used by computational experts and nonexperts alike. While the system was primarily designed to be used prior to synthesis, it can also be used to provide structural information for library registration and for decoding beads in tagged libraries. We describe a simple statistical method for monomer selection and compare it to computationally more demanding approaches.