Barry Robson

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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)
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)
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)
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)
  • Barry Robson
  • 2009
This paper is effectively subtitled "Considerations of Requirements for Programmable Laws of Probabilistic Higher Order Logical Thought". Why such a need? Issues such as privacy, security, bandwidth, and computational power demand not a central analyzing agency, but roaming agents to analyze the global explosion of medical data in many hundreds of petabytes(More)
  • Barry Robson
  • 2009
Quantum mechanics (QM) provides a variety of ideas that can assist in developing Artificial Intelligence for healthcare, and opens the possibility of developing a unified system of Best Practice for inference that will embrace both QM and classical inference. Of particular interest is inference in the hyperbolic-complex plane, the counterpart of the normal(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)
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)