Abstract
Relatively simple transformations can speed up the execution of queries for data mining considerably. While some ILP systems use such transformations, relatively little is known about them or how they relate to each other. This paper describes a number of such transformations. Not all of them are novel, but there have been no studies comparing their efficacy. The main contributions of the paper are: (a) it clarifies the relationship between the transformations; (b) it contains an empirical study of what can be gained by applying the transformations; and (c) it provides some guidance on the kinds of problems that are likely to benefit from the transformations.

Abstract
One of the most well known successes of Inductive Logic Programming (ILP) is on Structure-Activity Relationship (SAR) problems. In such problems, ILP has proved several times to be capable of constructing expert comprehensible models that hell) to explain the activity of chemical compounds based on their structure and properties. However, despite its successes on SAR problems, ILP has severe scalability problems that prevent its application oil larger datasets. In this paper we present LogCHEM, an ILP based tool for discriminative interactive mining of chemical fragments. LogCHEM tackles ILP's scalability issues in the context of SAR applications. We show that LogCHEM benefits from the flexibility of ILP both by its ability to quickly extend the original mining model, and by its ability, to interface with external tools. Furthermore, We demonstrate that LogCHEM can be used to mine effectively large chemoinformatics datasets, namely, several datasets from EPA's DSSTox database and on a dataset based on the DTP AIDS anti-viral screen.

Abstract
The functions of proteins in living organisms are related to their 3-D structure, which is known to be ultimately determined by their linear sequence of amino acids that together form these macromolecules. It is, therefore, of great importance to be able to understand and predict how the protein 3D-structure arises from a particular linear sequence of amino acids. In this paper we report the application of Machine Learning methods to predict, with high values of accuracy, the secondary structure of proteins, namely alpha-helices and beta-sheets, which are intermediate levels of the local structure.

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
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
This chapter introduces inductive logic programming (ILP) from the perspective of search algorithms in computer science. It first briefly considers the version spaces approach to induction, and then focuses on inductive logic programming: from its formal definition and main techniques and strategies, to priors used to restrict the search space and optimized sequential, parallel, and stochastic algorithms. The authors hope that this presentation of the theory and applications of inductive logic programming will help the reader understand the theoretical underpinnings of ILP, and also provide a helpful overview of the State-of-the-Art in the domain. © 2008, IGI Global.