Self-Organizing Maps of Molecular Descriptors for Sesquiterpene Lactones and Their Application to the Chemotaxonomy of the Asteraceae Family

The Asteraceae, one of the largest families among angiosperms, is chemically characterised by the production of sesquiterpene lactones (SLs). A total of 1,111 SLs, which were extracted from 658 species, 161 genera, 63 subtribes and 15 tribes of Asteraceae, were represented and registered in two dimensions in the SISTEMATX, an in-house software system, and were associated with their botanical sources. The respective 11 block of descriptors: Constitutional, Functional groups, BCUT, Atom-centred, 2D autocorrelations, Topological, Geometrical, RDF, 3D-MoRSE, GETAWAY and WHIM were used as input data to separate the botanical occurrences through self-organising maps. Maps that were generated with each descriptor divided the Asteraceae tribes, with total index values between 66.7% and 83.6%. The analysis of the results shows evident similarities among the Heliantheae, Helenieae and Eupatorieae tribes as well as between the Anthemideae and Inuleae tribes. Those observations are in agreement with systematic classifications that were proposed by Bremer, which use mainly morphological and molecular data, therefore chemical markers partially corroborate with these classifications. The results demonstrate that the atom-centred and RDF descriptors can be used as a tool for taxonomic classification in low hierarchical levels, such as tribes. Descriptors obtained through fragments or by the two-dimensional representation of the SL structures were sufficient to obtain significant results, and better results were not achieved by using descriptors derived from three-dimensional representations of SLs. Such models based on physico-chemical properties can project new design SLs, similar structures from literature or even unreported structures in two-dimensional chemical space. Therefore, the generated SOMs can predict the most probable tribe where a biologically active molecule can be found according Bremer classification.

SOAP processing performance and enhancement

The web services (WS) technology provides a comprehensive solution for representing, discovering, and invoking services in a wide variety of environments, including Service Oriented Architectures (SOA) and grid computing systems. At the core of WS technology lie a number of XML-based standards, such as the Simple Object Access Protocol (SOAP), that have successfully ensured WS extensibility, transparency, and interoperability. Nonetheless, there is an increasing demand to enhance WS performance, which is severely impaired by XML's verbosity. SOAP communications produce considerable network traffic, making them unfit for distributed, loosely coupled, and heterogeneous computing environments such as the open Internet. Also, they introduce higher latency and processing delays than other technologies, like Java RMI and CORBA. WS research has recently focused on SOAP performance enhancement. Many approaches build on the observation that SOAP message exchange usually involves highly similar messages (those created by the same implementation usually have the same structure, and those sent from a server to multiple clients tend to show similarities in structure and content). Similarity evaluation and differential encoding have thus emerged as SOAP performance enhancement techniques. The main idea is to identify the common parts of SOAP messages, to be processed only once, avoiding a large amount of overhead. Other approaches investigate nontraditional processor architectures, including micro-and macrolevel parallel processing solutions, so as to further increase the processing rates of SOAP/XML software toolkits. This survey paper provides a concise, yet comprehensive review of the research efforts aimed at SOAP performance enhancement. A unified view of the problem is provided, covering almost every phase of SOAP processing, ranging over message parsing, serialization, deserialization, compression, multicasting, security evaluation, and data/instruction-level processing.