Monte Carlo method for identification of outlier molecules in QSAR studies

DOI10.1007/s10910-009-9540-6zbMath1194.92088MaRDI QIDQ2267836

Tarko Laszlo

Publication date: 2 March 2010

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s10910-009-9540-6

zbMATH Keywords

outliers; Monte Carlo; QSAR

Mathematics Subject Classification ID

65C05: Monte Carlo methods

92E10: Molecular structure (graph-theoretic methods, methods of differential topology, etc.)

92-08: Computational methods for problems pertaining to biology

Uses Software

• MOPAC

Cites Work

• Resistant outlier rules and the non-Gaussian case.
• Robust canonical discriminant analysis
• The problem of outlier tests in sample surveys