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.

Drug information in general practice pharmacy

The drug information sources currently available to general practice pharmacists have been identified. The use of and attitudes to these sources were assessed as well as the perceived information needs of practising pharmacists. The special requirements of women pharmacists and pharmacists working part-time were studied. The relationship of the medical representative as an information source for pharmacists was evaluated. Participation in continuing education programmes as a vital means of ensuring current information awareness and knowledge for the practising profession has been considered. Investigations were mainly pursued by questionnaire survey, while computer facilities were used for the processing and the analyses of data. The desirability of collated and evaluated information from one or more independent authoritative sources has been discussed. The increasing advisory role of the general practice pharmacist and the needs of the patient and potential customer have been discussed, with projections for the pharmacist's future health care contribution.