Chemical Informatics

2017 ◽  
pp. 295-314
Author(s):  
Gerald H. Lushington ◽  
Rathnam Chaguturu
Keyword(s):  
Chemical Informatics

Use of chemical informatics, quantum chemistry modelling and artificial intelligence algorithms to predict molecular initiating events

2021 ◽  
Vol 350 ◽  
pp. S17-S18
Author(s):  
T.E.H. Allen ◽  
A.J. Wedlake ◽  
M.N. Grayson ◽  
A.M. Middleton ◽  
M. Folia ◽  
...  
Keyword(s):  
Artificial Intelligence ◽  
Quantum Chemistry ◽  
Chemical Informatics

scholarly journals The Blue Obelisk—Interoperability in Chemical Informatics

2006 ◽  
Vol 46 (3) ◽  
pp. 991-998 ◽  
Author(s):  
Rajarshi Guha ◽  
Michael T. Howard ◽  
Geoffrey R. Hutchison ◽  
Peter Murray-Rust ◽  
Henry Rzepa ◽  
...  
Keyword(s):  
Chemical Informatics

QSAR/QSPR Model Research of Complicated Samples

2013 ◽  
Vol 740 ◽  
pp. 306-309
Author(s):  
Yan Kun Li ◽  
Xiao Ying Ma
Keyword(s):  
Research Methods ◽  
Quantitative Structure ◽  
Qspr Model ◽  
Structure Activity ◽  
Model Research ◽  
Qspr Study ◽  
Chemical Informatics ◽  
Active Research ◽  
Research Domain

QSAR/QSPR study is a hot issue in present chemical informatics research, and is the very active research domain. In present, a large number of QSAR/QSPR (quantitative structure-activity/property relationships) models have been widely studied and applied in a lot of different areas. This paper overviews the developments, research methods and applications of QSAR/QSPR model.

Graph kernels for chemical informatics

2005 ◽  
Vol 18 (8) ◽  
pp. 1093-1110 ◽  
Author(s):  
Liva Ralaivola ◽  
Sanjay J. Swamidass ◽  
Hiroto Saigo ◽  
Pierre Baldi
Keyword(s):  
Graph Kernels ◽  
Chemical Informatics
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