The impact of e-Science

Description/Abstract

Chemistry is an "information science" and at its heart is the relationship
between structure and properties. To handle the rapid explosion in the
number of structures made available by combinatorial chemistry knowledge
management techniques based on a computational infrastructure are
required. The "CombeChem" e-Science project considers aspects of the
combinatorial chemistry approach from the design of drugs through to
selection solid-state materials for delivery. e-Science concepts will be
illustrated by a discussion of single crystal structure determination in
the context of polymorph screening, computational grids for drug protein
binding studies, the importance of good statistical design of the
experiments and the acquisition of metadata in a laboratory to ensure this
data carries adequate provenance. I will attempt to show how a Grid can
provide the necessary computing infrastructure to ensure that the
quantities of information can be handled automatically and smoothly to
provide the basis for collaboration between disparate users.