Data visualization during the early stages of drug discovery

Multidimensional compound optimization is a new paradigm in the drug discovery process, yielding efficiencies during early stages and reducing attrition in the later stages of drug development. The success of this strategy relies heavily on understanding this multidimensional data and extracting useful information from it. This paper demonstrates how principled visualization algorithms can be used to understand and explore a large data set created in the early stages of drug discovery. The experiments presented are performed on a real-world data set comprising biological activity data and some whole-molecular physicochemical properties. Data visualization is a popular way of presenting complex data in a simpler form. We have applied powerful principled visualization methods, such as generative topographic mapping (GTM) and hierarchical GTM (HGTM), to help the domain experts (screening scientists, chemists, biologists, etc.) understand and draw meaningful decisions. We also benchmark these principled methods against relatively better known visualization approaches, principal component analysis (PCA), Sammon's mapping, and self-organizing maps (SOMs), to demonstrate their enhanced power to help the user visualize the large multidimensional data sets one has to deal with during the early stages of the drug discovery process. The results reported clearly show that the GTM and HGTM algorithms allow the user to cluster active compounds for different targets and understand them better than the benchmarks. An interactive software tool supporting these visualization algorithms was provided to the domain experts. The tool facilitates the domain experts by exploration of the projection obtained from the visualization algorithms providing facilities such as parallel coordinate plots, magnification factors, directional curvatures, and integration with industry standard software. © 2006 American Chemical Society.

The changing roles of production and operations managers in Britain from the 1970s to the 1990s

This article examines the careers and changing roles of British production and operations managers through three surveys covering the last quarter of the twentieth century. Careers are examined in terms of both their organisational context and the subjective experiences of those who have chosen this field, during a period of great turbulence for manufacturing due to growing global competition. The persistent features of such roles and responsibilities are contrasted with the changes in focus and demands. The managers' sources of satisfaction and frustration are outlined as are their perceptions of their situation in relation to managers in other areas. The article concludes by considering what has changed and what needs to change, in order for manufacturing to gain maximum benefit from the contribution of these managers.