Representing descriptors derived from multiple conformations as uncertain features for machine learning
Author:
Publisher
Springer Science and Business Media LLC
Subject
Computational Theory and Mathematics,Inorganic Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Computer Science Applications,Catalysis
Link
http://link.springer.com/content/pdf/10.1007/s00894-013-1806-z.pdf
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4. Pissurlenkar RRS, Khedkar VM, Iyer RP, Coutinho EC (2011) Ensemble QSAR: A QSAR method based on conformational ensembles and metric descriptors. J Comp Chem 32:2204–2218
5. Jain AN, Koile K, Chapman D (1994) Compass: Predicting biological activities from molecular surface properties. Performance comparisons on a steroid benchmark. J Med Chem 37:2315–2327
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