Pattern recognition II: Investigation of structure--activity relationships
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Updated: Oct 13, 2026

A Protocol for Computer-Based Protein Structure and Function Prediction
Published on: November 3, 2011
Abstract:
A simple form of pattern recognition is successfully used to classify a set of structurally diverse therapeutic agents. By using only organic structural information, the major pharmacological classes present were correctly identified and the pharmacologically unrelated compounds were separated out. One technique of factor analysis--principal component analysis--is shown to be readily adaptable in preprocessing the data. Simple graphical representation of the results enables their direct interpretation.
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