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https://doi.org/10.1109/itab.2...
Article . 2007 . Peer-reviewed
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Deriving Quantitative Structure-Activity Relationship Models Using Genetic Programming for Drug Discovery

Authors: Neophytou, K.; Nicolaou, Christos A.; Pattichis, Constantinos S.; Schizas, Christos N.; Neophytou, K.; Nicolaou, Christos A.; Pattichis, Constantinos S.; +1 Authors

Deriving Quantitative Structure-Activity Relationship Models Using Genetic Programming for Drug Discovery

Abstract

Genetic Programming is a heuristic search algorithm inspired by evolutionary techniques that has been shown to produce satisfactory solutions to problems related to several scientific domains [1]. Presented here is a methodology for the creation of Quantitative Structure-Activity Relationship (QSAR) models for the prediction of chemical activity, using Genetic Programming. QSAR analysis is crucial for drug discovery since good QSAR models enable human experts to select compounds with increased chances of being active for further investigations. Our technique has been tested using the Selwood dataset, a benchmark dataset for the QSAR field [2]. The results indicate that the QSAR models created are accurate, reliable and simple and can thus be used to identify molecular descriptors correlated with measured activity and for the prediction of the activity of untested molecules. The QSAR models we generated predict the activity of untested molecules with an error ranging between 0.46 -0.8 on the scale [-1,1]. These results compare favourably with results sited in the literature for the same dataset [3], [4], Our models are constructed using any combination of the arithmetic operators {+, -, /, *}, the descriptors available and constant values.

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QSAR analysis, Selwood dataset, Heuristic search algorithms, Molecular graphics, Quantitative Structure-Activity Relationship, Learning algorithms, Computer programming, Genetic programming, Descriptors, Molecular descriptors, Chemical compounds, QSAR modeling, Chemical activities, Arsenic compounds, Chemotherapy, Heuristic algorithms, Sulfur compounds, Benchmark dataset, QSAR, Health care, Drug dosage, Genetic algorithms, Heuristic programming, Chlorine compounds, Human experts, Drug delivery, Drug discoveries, Data sets, Evolutionary techniques, Forecasting

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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
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influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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