Graph Mining in Chemoinformatics
نویسندگان
چکیده
In the first step of drug discovery process, a large number of lead compounds are found by high throughput screening. To identify physicochemical properties of the lead compounds, SAR and QSAR analyses are commonly applied (Gasteiger & Engel, 2003). In machine learning terminology, SAR is understood as a classification task where a chemical compound is given as an input, and the learning machine predicts the value of a binary output variable indicating the activity. In QSAR, the output variable is real-valued and it is a regression task. For accurate prediction, numerical features that characterize physicochemical properties are AbsTRACT
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