Barry Robson

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Clinical repositories containing large amounts of biological, clinical, and administrative data are increasingly becoming available as health care systems integrate patient information for research and utilization objectives. To investigate the potential value of searching these databases for novel insights, we applied a new data mining approach,(More)
An approach to de novo molecular design, PRO-LIGAND, has been developed that, in the environment of a large, integrated molecular design and simulation system, provides a unified framework for the generation of novel molecules which are either similar or complementary to a specified target. The approach is based on a methodology that has proved to be(More)
Recently, the development of computer programs which permit the de novo design of molecular structures satisfying a set of steric and chemical constraints has become a burgeoning area of research and many operational systems have been reported in the literature. Experience with PRO-LIGAND-the de novo design methodology embodied in our in-house molecular(More)
A patent data base of 6.7 million compounds generated by a very high performance computer (Blue Gene) requires new techniques for exploitation when extensive use of chemical similarity is involved. Such exploitation includes the taxonomic classification of chemical themes, and data mining to assess mutual information between themes and companies.(More)
The US Government has called for a Universal Exchange Language for healthcare. This may be an opportunity to start from fundamental principles to deliver medical information in a uniform way that many stakeholders in the use of the system, not just programmers, IT architects, and standards organizations, but physicians, public health analysts,(More)
Mining biomedical and pharmaceutical data generates huge numbers of interacting probabilistic statements for inference, which can be supported by mining Web text sources. This latter can also be probabilistic, in a sense described in this report. However, the diversity of tools for probabilistic inference is troublesome, suggesting a need for a unifying(More)
This article describes an extension to previously developed constraint techniques. These enhanced constraint methods will enable the study of large computational chemistry problems that cannot be easily handled with current constrained molecular dynamics (MD) methods. These methods are based on an O(N solution to the constrained equations of motion. The(More)
In some instances, peptides can play an important role in the discovery of lead compounds. This paper describes the peptide design facility of the de novo drug design package, PRO_LIGAND. The package provides a unified framework for the design of peptides that are similar or complementary to a specified target. The approach uses single amino acid residues,(More)