Bradley D. Christie

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From REACCS, to MDL ISIS/Host Reaction Gateway, and most recently to MDL Relational Chemistry Server, a new product based on Oracle data cartridge technology, MDL's reaction database management and retrieval systems have undergone great changes. The evolution of the system architecture is briefly discussed. The evolution of MDL reaction substructure search(More)
A problem common to computer programs for structure elucidation is the efficient and prospective use of the input information to constrain the structure generation process. The input may consist of potentially overlapping substructure requirements and alternative substructure interpretations of spectral data. Other useful information may be structural(More)
The wide application of next-generation sequencing has presented a new hurdle to bioinformatics for managing the fast-growing sequence data. The management of biomacromolecules at the chemistry level imposes an even greater challenge in cheminformatics because of the lack of a good chemical representation of biopolymers. Here we introduce the self-contained(More)
Biomolecules present challenges to chemical information systems designed for small molecules. Their sizes, up to tens of thousands of atoms, overwhelm representation/ storage/searching solutions built on explicit chemical representation of the structures. But biomolecules are largely made up of many repeats of a limited number of building-block molecules, a(More)
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