Abstract
Building accurate quantitative structure-activity relationships (QSAR) is important in drug design, environmental modeling, toxicology, and chemical property prediction. QSAR methods can be utilized to solve mainly two types of problems viz., pattern recognition, (or classification) where output is discrete (i.e. class information), e.g., active or non-active molecule, binding or non-binding molecule etc., and function approximation, (i.e. regression) where the output is continuous (e.g., actual activity prediction). The present review deals with the second type of problem (regression) with specific attention to one of the most effective machine learning procedures, viz. lazy learning. The methodologies of the algorithm along with the relevant technical information are discussed in detail. We also present three real life case studies to briefly outline the typical characteristics of the modeling formalism.
Keywords: Quantitative structure activity relationship (QSAR), machine learning, classification, regression, lazy learning
Combinatorial Chemistry & High Throughput Screening
Title: Review on Lazy Learning Regressors and their Applications in QSAR
Volume: 12 Issue: 4
Author(s): Abhijit J. Kulkarni, Valadi K. Jayaraman and Bhaskar D. Kulkarni
Affiliation:
Keywords: Quantitative structure activity relationship (QSAR), machine learning, classification, regression, lazy learning
Abstract: Building accurate quantitative structure-activity relationships (QSAR) is important in drug design, environmental modeling, toxicology, and chemical property prediction. QSAR methods can be utilized to solve mainly two types of problems viz., pattern recognition, (or classification) where output is discrete (i.e. class information), e.g., active or non-active molecule, binding or non-binding molecule etc., and function approximation, (i.e. regression) where the output is continuous (e.g., actual activity prediction). The present review deals with the second type of problem (regression) with specific attention to one of the most effective machine learning procedures, viz. lazy learning. The methodologies of the algorithm along with the relevant technical information are discussed in detail. We also present three real life case studies to briefly outline the typical characteristics of the modeling formalism.
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Kulkarni J. Abhijit, Jayaraman K. Valadi and Kulkarni D. Bhaskar, Review on Lazy Learning Regressors and their Applications in QSAR, Combinatorial Chemistry & High Throughput Screening 2009; 12 (4) . https://dx.doi.org/10.2174/138620709788167908
DOI https://dx.doi.org/10.2174/138620709788167908 |
Print ISSN 1386-2073 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5402 |
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