Abstract
Wildfires can importantly affect the ecology and economy of large regions of the world. Effective prevention techniques are fundamental to mitigate their consequences. The design of such preemptive methods requires a deep understanding of the factors that increase the risk of fire, particularly when we can intervene on these factors. This is the case for the maintenance of ecological balances in the landscape that minimize the occurrence of wildfires. We use an inductive logic programming approach over detailed spatial datasets: one describing the landscape mosaic and characterizing it in terms of its use; and another describing polygonal areas where wildfires took place over several years. Our inductive process operates over a logic term representation of vectorial geographic data and uses spatial predicates to explore the search space, leveraging the framework of Spatial-Yap, its multi-dimensional indexing and tabling extensions. We show that the coupling of a logic-based spatial database with an inductive logic programming engine provides an elegant and powerful approach to spatial data mining.

Abstract
It has been recognized that the development of new therapeutic drugs is a complex and expensive process. A large number of factors affect the activity in vivo of putative candidate molecules and the propensity for causing adverse and toxic effects is recognized as one of the major hurdles behind the current "target-rich, lead-poor" scenario. Structure-Activity Relationship (SAR) studies, using relational Machine Learning (ML) algorithms, have already been shown to be very useful in the complex process of rational drug design. Despite the ML successes, human expertise is still of the utmost importance in the drug development process. An iterative process and tight integration between the models developed by ML algorithms and the know-how of medicinal chemistry experts would be a very useful symbiotic approach. In this paper we describe a software tool that achieves that goal--iLogCHEM. The tool allows the use of Relational Learners in the task of identifying molecules or molecular fragments with potential to produce toxic effects, and thus help in stream-lining drug design in silico. It also allows the expert to guide the search for useful molecules without the need to know the details of the algorithms used. The models produced by the algorithms may be visualized using a graphical interface, that is of common use amongst researchers in structural biology and medicinal chemistry. The graphical interface enables the expert to provide feedback to the learning system. The developed tool has also facilities to handle the similarity bias typical of large chemical databases. For that purpose the user can filter out similar compounds when assembling a data set. Additionally, we propose ways of providing background knowledge for Relational Learners using the results of Graph Mining algorithms. Copyright 2011 The Author(s). Published by Journal of Integrative Bioinformatics.

Abstract

Abstract
Structural activity prediction is one of the most important tasks in chemoinformatics. The goal is to predict a property of interest given structural data on a set of small compounds or drugs. Ideally, systems that address this task should not just be accurate, but they should also be able to identify an interpretable discriminative structure which describes the most discriminant structural elements with respect to some target. The application of ILP in an interactive software for discriminative mining of chemical fragments is presented in this paper. In particular, it is described the coupling of an ILP system with a molecular visualisation software that allows a chemist to graphically control the search for interesting patterns in chemical fragments. Furthermore, we show how structural information, such as rings, functional groups such as carboxyls, amines, methyls, and esters, are integrated and exploited in the search.

Abstract
Parallel programming has become mandatory to fully exploit the potential of multi-core CPUs. The dataflow model provides a natural way to exploit parallelism. However, specifying dependences and control using fine-grained instructions in dataflow programs can be complex and present unwanted overheads. To address this issue, we have designed TALM: a coarse-grained dataflow execution model to be used on top of widespread architectures. We implemented TALM as the Trebuchet virtual machine for multi-cores. The programmer identifies code blocks that can run in parallel and connects them to form a dataflow graph, which allows one to have the benefits of parallel dataflow execution in a Von Neumann machine, with small programming effort. We parallelised a set of seven applications using our approach and compared with OpenMP implementations. Results show that Trebuchet can be competitive with state-of-the-art technology, while providing the benefits of dataflow execution. Copyright © 2011 Inderscience Enterprises Ltd.

Abstract
The rational development of new drugs is a complex and expensive process. A myriad of factors affect the activity of putative candidate molecules in vivo and the propensity for causing adverse and toxic effects is recognised as the major hurdle behind the current "target-rich, lead-poor" scenario. Structure-Activity Relationship studies, using relational Machine Learning algorithms, proved already to be very useful in the complex process of rational drug design. However, a typical problem with those studies concerns the use of available repositories of previously studied molecules. It is quite often the case that those repositories are highly biased since they contain lots of molecules that are similar to each other. This results from the common practice where an expert chemist starts off with a lead molecule, presumed to have some potential, and then introduces small modifications to produce a set of similar molecules. Thus, the resulting sets have a kind of similarity bias. In this paper we assess the advantages of filtering out similar molecules in order to improve the application of relational learners in Structure-Activity Relationship (SAR) problems to predict toxicity. Furthermore, we also assess the advantage of using a relational learner to construct comprehensible models that may be quite valuable to bring insights into the workings of toxicity.