Additive SMILES-Based Carcinogenicity Models: Probabilistic Principles in the Search for Robust Predictions

Additive SMILES-Based Carcinogenicity Models: Probabilistic Principles in the Search for Robust Predictions

Optimal descriptors calculated with the simplified molecular input line entry system (SMILES) have been utilized in modeling of carcinogenicity as continuous values (logTD50). These descriptors can be calculated using correlation weights of SMILES attributes calculated by the Monte Carlo method. A c...

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Bibliographic Details
Main Authors: Emilio Benfenati, Andrey A. Toropov, Alla P. Toropova
Format: Article
Language:English
Published: MDPI AG 2009-07-01
Series:International Journal of Molecular Sciences
Subjects:
QSAR
SMILES
optimal descriptor
carcinogenicity
balance of correlations
applicability domain
Online Access:http://www.mdpi.com/1422-0067/10/7/3106/

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http://www.mdpi.com/1422-0067/10/7/3106/

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