Automatic generation of alignments for 3D QSAR analyses

Many 3D QSAR methods require the alignment of the molecules in a dataset, which can require a fair amount of manual effort in deciding upon a rational basis for the superposition. This paper describes the use of FBSS, a pro-ram for field-based similarity searching in chemical databases, for generating such alignments automatically. The CoMFA and CoMSIA experiments with several literature datasets show that the QSAR models resulting from the FBSS alignments are broadly comparable in predictive performance with the models resulting from manual alignments

The inevitable QSAR renaissance

QSAR approaches, including recent advances in 3D-QSAR, are advantageous during the lead optimization phase of drug discovery and complementary with bioinformatics and growing data accessibility. Hints for future QSAR practitioners are also offered

Similarity Methods in Chemoinformatics

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Distribution of spare parts at Gambro - solving the problem with fluctuating demand

Purpose - A general purpose of this thesis can be defined as to examine and evaluate the possibilities to solve the problem with fluctuating demand on spare parts from the local sales subsidiaries in the three big markets in Europe. A secondary, more specific, purpose of this thesis is to investigate what the possibilities are to implement direct distribution of spare parts to these countries and what the implications of such an action would be. Method - The research approach of this thesis can be described to be one of investigational nature. An in-depth study of the current distribution structure and its relevant correlated aspects was conducted with the aim of getting a full understanding of the situation as it is present today. This was followed by quantitative and qualitative analyses of the gathered data, with the purpose to define possible future distribution structures and discuss the implications of an implementation of these. Conclusion - This thesis has shown that fluctuating demand, characterized by occasional high demand peeks in the order pattern of the local sales subsidiaries in Germany and France cause problems at the DCs in Sweden and Italy. As a consequence availability issues are generated at the DC level. Two different distribution structures have in this thesis been suggested to deal with these issues: a periodic consumption-based replenishment of the local warehouses and a direct distribution solution comprising spare part deliveries directly to service technicians and customers. The recommendation is that Gambro adopts a two-step implementation plan with the direct delivery solution constituting the second and final step