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How the energy evaluation method used in the geometry optimization step affect the quality of the subsequent QSAR/QSPR models
Åsmund Rinnan,
Niels Johan Christensen
,
Søren Balling Engelsen
8
Citations (Scopus)
1317
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Dive into the research topics of 'How the energy evaluation method used in the geometry optimization step affect the quality of the subsequent QSAR/QSPR models'. Together they form a unique fingerprint.
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Chemical Compounds
Peroxisome Proliferator Activated Receptor Agonist
84%
Aromatic Compound
46%
Energy
34%
QSPR Study
30%
QSAR Study
25%
Dielectric Constant
22%
Pharmaceutical
17%
Molecule
8%
Physics & Astronomy
optimization
47%
evaluation
45%
aromatic compounds
43%
geometry
40%
energy
21%
permittivity
10%
predictions
7%
molecules
7%
Engineering & Materials Science
Peroxisome Proliferator-Activated Receptors
59%
Aromatic compounds
44%
Geometry
43%
Drug products
15%
Permittivity
14%
Molecules
14%
Set theory
9%
Uncertainty
9%
Medicine & Life Sciences
Quantitative Structure-Activity Relationship
100%
Peroxisome Proliferator-Activated Receptors
29%
Datasets
28%
Toxicology
23%
Pharmaceutical Research
17%
Uncertainty
11%