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Structure-activity relationships in PCBs: Use of principal components analysis to predict inducers of mixed-function oxidase activity

Joan U. Clarke
1986 Chemosphere  
Of the 209 PCB congeners, over 50 are known or suspected inducers of mixed-function oxi dase activities in mammalian liver.  ...  To elucidate structure-activity relationships with respect to these induc ers, a statistical approach was taken using principal components analysis.  ...  Structure-Activity Relationships Within the past few years, pattern recognition techniques have been applied to the deri vation of structure-activity relationships, i.e. the association between the structural  ... 
doi:10.1016/0045-6535(86)90021-4 fatcat:srdwdckfp5c6xgeibolwyvcnle

Prediction of biodegradability from structure: Imidazoles

E. Rorije, F. Germa, B. Philipp, B. Schink, D.B. Beimborn
2002 SAR and QSAR in environmental research (Print)  
A project for the development of Structure-Activity Relationship for Biodegradation is presented.  ...  For the class of imidazole derivatives such rules are derived, and a model degradation mechanism is proposed in analogy to the urocanate-hydratase mechanism from histidine metabolism.  ...  Acknowledgements This project was financially supported by the German ministry of Education and Science (BMBF). This help is gratefully acknowledged.  ... 
doi:10.1080/10629360290002271 pmid:12074388 fatcat:l7kbnrbh7rewnl4djrrbybjoc4

Drug design by machine learning: the use of inductive logic programming to model the structure-activity relationships of trimethoprim analogues binding to dihydrofolate reductase

R. D. King, S. Muggleton, R. A. Lewis, M. J. Sternberg
1992 Proceedings of the National Academy of Sciences of the United States of America  
The mane rning program GOLEM from the field of inductive logic ng was applied to the drug design problem of mding v-activity relationships.  ...  GOLEM obtained rules that were stat y more accurate on the rinin data and also beiter on the test data than a schl  ...  Abbreviations: QSAR, quantitative structure-activity relationship; ILP, inductive logic programming; DHFR, dihydrofolate reductase.  ... 
doi:10.1073/pnas.89.23.11322 pmid:1454814 pmcid:PMC50542 fatcat:gcnt62orsjd5jcwait7qsje52e

Application of Inductive Logic Programming to Structure-Based Drug Design [chapter]

David P. Enot, Ross D. King
2003 Lecture Notes in Computer Science  
We extended the application of Inductive Logic Programming (ILP) in drug design to deal with such structure-based drug design (SBDD) problems.  ...  Developments in physical and biological technology have resulted in a rapid rise in the amount of data available on the 3D structure of protein-ligand complexes.  ...  Acknowledgments DPE was supported by the Biotechnology and Biological Science Research Council (grant no 2/B11471).  ... 
doi:10.1007/978-3-540-39804-2_16 fatcat:mrj7fb4fq5ehlepysl72zk4e3u

Applications of inductive logic programming

Ivan Bratko, Stephen Muggleton
1995 Communications of the ACM  
Most of these applications rely on attribute-based learning, exemplified by the induction of decision trees as in the program C4.5 [20] .  ...  This has led to the inception of a new area of machine learning called Inductive Logic Programming [13] . For recent developments see [14] .  ...  Acknowledgments The authors would especially like to acknowledge the input of Ashwin Srinivasan, Ross King  ... 
doi:10.1145/219717.219771 fatcat:p7isegm7ajfpnm5tfefzs2upou

Page 29 of Journal of Systems Management Vol. 20, Issue 5 [page]

1969 Journal of Systems Management  
These ‘three elements, in brief, constitute the basic structure of a mathematical system.  ...  These two primary activities may be further subdivided as shown in Figure 1.  ... 

On principles of inductive inference [article]

Ryszard Paweł Kostecki
2012 arXiv   pre-print
We propose an intersubjective epistemic approach to foundations of probability theory and statistical inference, based on relative entropy and category theory, and aimed to bypass the mathematical and  ...  conceptual problems of existing foundational approaches.  ...  However, like in the case of derivation of Bayes' rule from Cox's type or the Ramsey-de Finetti type procedure, one might deny some of the premises of these derivations (such as normalisation), and decide  ... 
arXiv:1109.3142v4 fatcat:njesvqtd75b7hcp2ybsqssl5q4

Database Issues in Knowledge Discovery and Data Mining

Chris Rainsford, John Roddick
1999 Australasian Journal of Information Systems  
The success already attained by a wide range of data mining applications has continued to prompt further investigation into alternative data mining techniques and the extension of data mining to new domains  ...  In recent years both the number and the size of organisational databases have increased rapidly.  ...  An application of active databases in knowledge discovery is described by Agrawal and Psaila (1995) who describe the application of triggers to detect trends in rules describing the application domain  ... 
doi:10.3127/ajis.v6i2.310 fatcat:57zzkqzw2bdgndhjp5tumgicd4

Knowledge acquisition tools based on personal construct psychology

Brian R. Gaines, Mildred L. G. Shaw
1993 Knowledge engineering review (Print)  
The psychology takes a constructivist position appropriate to the modeling of human knowledge processes but develops this through the characterization of human conceptual structures in axiomatic terms  ...  What differentiates knowledgebased system development from conventional system development is the emphasis on in-depth understanding and formalization of the relations between the conceptual structures  ...  We are grateful to John Boose and Jeff Bradshaw for giving us access to the illustrations of AQUINAS used in this paper.  ... 
doi:10.1017/s0269888900000060 fatcat:u3tozrviwzh65gwmlgxn2h4vwi

Guiding principles for the implementation of non-animal safety assessment approaches for cosmetics: Skin sensitisation

Carsten Goebel, Pierre Aeby, Nadège Ade, Nathalie Alépée, Aynur Aptula, Daisuke Araki, Eric Dufour, Nicola Gilmour, Jalila Hibatallah, Detlef Keller, Petra Kern, Annette Kirst (+13 others)
2012 Regulatory toxicology and pharmacology  
In order to propose guiding principles for the application and further development of non-animal safety assessment strategies it was evaluated how and when non-animal test methods, predictions based on  ...  In May 2010, a COLIPA scientific meeting was held to analyse to what extent skin sensitisation safety assessments for cosmetic ingredients can be made in the absence of animal data.  ...  Conflict of interest statement The authors declare they have no conflict of interest.  ... 
doi:10.1016/j.yrtph.2012.02.007 pmid:22374415 fatcat:7kfssw25rbauzkkqt3nddj6npi

An Introduction to Natural Computing in Finance [chapter]

Jing Dang, Anthony Brabazon, David Edelman, Michael O'Neill
2009 Lecture Notes in Computer Science  
The field of Natural Computing (NC) has advanced rapidly over the past decade. One significant offshoot of this progress has been the application of NC methods in finance.  ...  The paper also identifies open issues and suggests multiple future directions for the application of NC methods in finance.  ...  In their approach, the basic structure of the execution rule is determined in advance (number of trades etc.) and the task of GA is to parameterise the rule.  ... 
doi:10.1007/978-3-642-01129-0_22 fatcat:ib4gbo774nejhne5xo7rj7qdg4

Knowledge Discovery and Data Mining within a Design Environment [chapter]

M. K. D. Haffey, A. H. B. Duffy
2002 From Knowledge Intensive CAD to Knowledge Intensive Engineering  
Data Mining systems are gaining acceptance in several domains but to date remain largely unrecognised in terms of the potential to support design activities.  ...  The knowledge embedded within past designs provides a source of experience with the potential to be utilised in future developments provided that the ability to structure and manipulate that knowledge  ...  CN2, developed by Clark and Niblett, is a rule induction program that takes a set of examples, in the form of attribute values pairs, and generates a set of rules from which to generalise examples.  ... 
doi:10.1007/978-0-387-35494-1_5 fatcat:npzlawlmqndethg2bwtzjjkpgi

From Data Mining to Knowledge Mining [chapter]

Kenneth A. Kaufman, Ryszard S. Michalski
2005 Handbook of Statistics  
The first part of this chapter is a compendium of ideas on the applicability of symbolic machine learning and logical data analysis methods toward this goal.  ...  The effective use of background as well as previously created knowledge in reasoning about new data makes it possible for the knowledge mining system to derive useful new knowledge not only from large  ...  The findings and opinions expressed here are those of the authors, and do not necessarily reflect those of the above sponsoring organizations.  ... 
doi:10.1016/s0169-7161(04)24002-0 fatcat:romqi4ngpfd5vkxeawvb62n7pi

Towards efficient induction mechanisms in database systems

Jiawei Han
1994 Theoretical Computer Science  
, active databases, spatial databases, etc., and has wide applications.  ...  With the wide availability of huge amounts of data in database systems, the extraction of knowledge in databases by efficient and powerful induction or knowledge discovery mechanisms has become an important  ...  In general, the generalization on the data derived by method application should be performed in two steps: (1) deriving the task-relevant set of data by application of the method and, possibly, also data  ... 
doi:10.1016/0304-3975(94)90194-5 fatcat:gscfkjxap5ezhaqqgzydyhpvxa


Milon Tichy
2005 Biomedical Papers of the Faculty of Medicine of Palacky University  
A review on applicability of in silico methods for toxicity testing by calculation for regulatory purposes, their survey and background of QSAR (Quantitative Structure-Activity Relationships) analysis  ...  ACKNOWLEDGEMENT The presentation and work were supported by grants of GA ČR 305/03/1169, of IGA MZ ČR NJ7435-3 and by National Institute of Public Health.  ...  QUANTITATIVE STRUCTURE -ACTIVITY RELATIONSHIPS QSAR (Quantitative Structure-Activity Relationships analysis or modelling is the analysis of possible relations between biological and physicochemical, chemical  ... 
doi:10.5507/bp.2005.029 pmid:16601759 fatcat:vquc73xwfvgmjpjrlxopsigqba
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