Application of Inductive Logic Programming to Structure-Based Drug Design

Enot, D. and King, R. D. (2003) Application of Inductive Logic Programming to Structure-Based Drug Design. 7th European Conference on Principles and Practice of Knowledge Discovery in Databases (PKDD '03). Springer LNAI 2838 p156-167

An Empirical Study of the Use of Relevance Information in Inductive Logic Programming

Srinivasan, A., King, R. D. and Bain, M.E. (2003) An Empirical Study of the Use of Relevance Information in Inductive Logic Programming. Journal of Machine Learning Research. 4(Jul):369-383

Structure based drug design with inductive logic programming

David P. Enot and Ross D. King (2003). Structure based drug design with inductive logic programming. The ACS National Meeting Spring 2003, New Orleans

The use of Inductive Logic Programming in drug design

David P. Enot and Ross D. King (2002) The use of Inductive Logic Programming in drug design. Proceedings of the 14th EuroQSAR Symposium (EuroQSAR 2002). Blackwell Publishing, p247-250

Structure-activity relationships derived by machine learning: the use of atoms and their bond connectivities to predict mutagenicity by inductive logic programming.

We present a general approach to forming structure-activity relationships (SARs). This approach is based on representing chemical structure by atoms and their bond connectivities in combination with the inductive logic programming (ILP) algorithm PROGOL. Existing SAR methods describe chemical structure by using attributes which are general properties of an object. It is not possible to map chemical structure directly to attribute-based descriptions, as such descriptions have no internal organization. A more natural and general way to describe chemical structure is to use a relational description, where the internal construction of the description maps that of the object described. Our atom and bond connectivities representation is a relational description. ILP algorithms can form SARs with relational descriptions. We have tested the relational approach by investigating the SARs of 230 aromatic and heteroaromatic nitro compounds. These compounds had been split previously into two subsets, 188 compounds that were amenable to regression and 42 that were not. For the 188 compounds, a SAR was found that was as accurate as the best statistical or neural network-generated SARs. The PROGOL SAR has the advantages that it did not need the use of any indicator variables handcrafted by an expert, and the generated rules were easily comprehensible. For the 42 compounds, PROGOL formed a SAR that was significantly (P < 0.025) more accurate than linear regression, quadratic regression, and back-propagation. This SAR is based on an automatically generated structural alert for mutagenicity.

Constructive Perspectives on Inductive Logic

Constructive (intuitionist, anti-realist) semantics has thus far been lacking an adequate concept of truth in infinity concerning factual (i.e., empirical, non-mathematical) sentences. One consequence of this problem is the difficulty of incorporating inductive reasoning in constructive semantics. It is not possible to formulate a notion for probable truth in infinity if there is no adequate notion of what truth in infinity is. One needs a notion of a constructive possible world based on sensory experience. Moreover, a constructive probability measure must be defined over these constructively possible empirical worlds. This study defines a particular kind of approach to the concept of truth in infinity for Rudolf Carnap's inductive logic. The new approach is based on truth in the consecutive finite domains of individuals. This concept will be given a constructive interpretation. What can be verifiably said about an empirical statement with respect to this concept of truth, will be explained, for which purpose a constructive notion of epistemic probability will be introduced. The aim of this study is also to improve Carnap's inductive logic. The study addresses the problem of justifying the use of an "inductivist" method in Carnap's lambda-continuum. A correction rule for adjusting the inductive method itself in the course of obtaining evidence will be introduced. Together with the constructive interpretation of probability, the correction rule yields positive prior probabilities for universal generalizations in infinite domains.

Logic Programming and Artificial Neural Networks in Pharmacological Screening of Schinus Essential Oils

Some plants of genus Schinus have been used in the folk medicine as topical antiseptic, digestive, purgative, diuretic, analgesic or antidepressant, and also for respiratory and urinary infections. Chemical composition of essential oils of S. molle and S. terebinthifolius had been evaluated and presented high variability according with the part of the plant studied and with the geographic and climatic regions. The pharmacological properties, namely antimicrobial, anti-tumoural and anti-inflammatory activities are conditioned by chemical composition of essential oils. Taking into account the difficulty to infer the pharmacological properties of Schinus essential oils without hard experimental approach, this work will focus on the development of a decision support system, in terms of its knowledge representation and reasoning procedures, under a formal framework based on Logic Programming, complemented with an approach to computing centered on Artificial Neural Networks and the respective Degree-of-Confidence that one has on such an occurrence.

Logic programming and fuzzy Monte Carlo for distribution network reconfiguration

This paper present a methodology to choose the distribution networks reconfiguration that presents the lower power losses. The proposed methodology is based on statistical failure and repair data of the distribution power system components and uses fuzzy-probabilistic modeling for system component outage parameters. The proposed hybrid method using fuzzy sets and Monte Carlo simulation based on the fuzzyprobabilistic models allows catching both randomness and fuzziness of component outage parameters. A logic programming algorithm is applied, once obtained the system states by Monte Carlo Simulation, to get all possible reconfigurations for each system state. To evaluate the line flows and bus voltages and to identify if there is any overloading, and/or voltage violation an AC load flow has been applied to select the feasible reconfiguration with lower power losses. To illustrate the application of the proposed methodology, the paper includes a case study that considers a 115 buses distribution network.

Reasoning about Temporal Context using Ontology and Abductive Constraint Logic Programming

The underlying assumptions for interpreting the meaning of data often change over time, which further complicates the problem of semantic heterogeneities among autonomous data sources. As an extension to the COntext INterchange (COIN) framework, this paper introduces the notion of temporal context as a formalization of the problem. We represent temporal context as a multi-valued method in F-Logic; however, only one value is valid at any point in time, the determination of which is constrained by temporal relations. This representation is then mapped to an abductive constraint logic programming framework with temporal relations being treated as constraints. A mediation engine that implements the framework automatically detects and reconciles semantic differences at different times. We articulate that this extended COIN framework is suitable for reasoning on the Semantic Web.

Reasoning about Temporal Context using Ontology and Abductive Constraint Logic Programming

The underlying assumptions for interpreting the meaning of data often change over time, which further complicates the problem of semantic heterogeneities among autonomous data sources. As an extension to the COntext INterchange (COIN) framework, this paper introduces the notion of temporal context as a formalization of the problem. We represent temporal context as a multi-valued method in F-Logic; however, only one value is valid at any point in time, the determination of which is constrained by temporal relations. This representation is then mapped to an abductive constraint logic programming framework with temporal relations being treated as constraints. A mediation engine that implements the framework automatically detects and reconciles semantic differences at different times. We articulate that this extended COIN framework is suitable for reasoning on the Semantic Web.