How the energy evaluation method used in the geometry optimization step affect the quality of the subsequent QSAR/QSPR models

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Originalsprog	Engelsk
Tidsskrift	Journal of Computer - Aided Molecular Design
Vol/bind	24
Udgave nummer	1
Sider (fra-til)	17-22
Antal sider	6
ISSN	0920-654X
DOI	https://doi.org/10.1007/s10822-009-9308-x
Status	Udgivet - 2010

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title = "How the energy evaluation method used in the geometry optimization step affect the quality of the subsequent QSAR/QSPR models",

author = "{\AA}smund Rinnan and Christensen, {Niels Johan} and Engelsen, {S{\o}ren Balling}",

year = "2010",

doi = "10.1007/s10822-009-9308-x",

language = "English",

volume = "24",

pages = "17--22",

journal = "Journal of Computer - Aided Molecular Design",

issn = "0920-654X",

publisher = "Springer",

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T1 - How the energy evaluation method used in the geometry optimization step affect the quality of the subsequent QSAR/QSPR models

AU - Rinnan, Åsmund

AU - Christensen, Niels Johan

AU - Engelsen, Søren Balling

PY - 2010

Y1 - 2010

U2 - 10.1007/s10822-009-9308-x

DO - 10.1007/s10822-009-9308-x

M3 - Journal article

C2 - 19943083

SN - 0920-654X

VL - 24

SP - 17

EP - 22

JO - Journal of Computer - Aided Molecular Design

JF - Journal of Computer - Aided Molecular Design

IS - 1

ER -