ChemInform Abstract: A Quantum Mechanical/Neural Net Model for Boiling Points with Error Estimation

Autor:	Andrew J. Chalk, Bernd Beck, Timothy Clark
Rok vydání:	2010
Předmět:	Data set Quantitative structure–activity relationship Boiling point Artificial neural network Chemistry Applied mathematics Molecular orbital theory General Medicine Quantum
Zdroj:	ChemInform. 32
ISSN:	1522-2667 0931-7597
DOI:	10.1002/chin.200122193
Popis:	We present QSPR models for normal boiling points employing a neural network approach and descriptors calculated using semiempirical MO theory (AM1 and PM3). These models are based on a data set of ...
Databáze:	OpenAIRE
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