Editing Computational chemistry (section)

=== Computational chemistry databases ===
[[Database]]s are useful for both computational and non computational chemists in research and verifying the validity of computational methods. Empirical data is used to analyze the error of computational methods against experimental data. Empirical data helps researchers with their methods and basis sets to have greater confidence in the researchers results. Computational chemistry databases are also used in testing software or hardware for computational chemistry.<ref name="Muresan-2012">{{Citation |last1=Muresan |first1=Sorel |title=Mapping Between Databases of Compounds and Protein Targets |date=2012 |work=Bioinformatics and Drug Discovery |volume=910 |pages=145–164 |editor-last=Larson |editor-first=Richard S. |series=Methods in Molecular Biology |place=Totowa, NJ |publisher=Humana Press |language=en |doi=10.1007/978-1-61779-965-5_8 |isbn=978-1-61779-964-8 |pmc=7449375 |pmid=22821596 |last2=Sitzmann |first2=Markus |last3=Southan |first3=Christopher}}</ref>

Databases can also use purely calculated data. Purely calculated data uses calculated values over experimental values for databases. Purely calculated data avoids dealing with these adjusting for different experimental conditions like zero-point energy. These calculations can also avoid experimental errors for difficult to test molecules. Though purely calculated data is often not perfect, identifying issues is often easier for calculated data than experimental.<ref name="Muresan-2012" />

Databases also give public access to information for researchers to use. They contain data that other researchers have found and uploaded to these databases so that anyone can search for them. Researchers use these databases to find information on molecules of interest and learn what can be done with those molecules. Some publicly available chemistry databases include the following.<ref name="Muresan-2012" />

* [[BindingDB]]: Contains experimental information about protein-small molecule interactions.<ref>{{Cite journal |last1=Gilson |first1=Michael K. |last2=Liu |first2=Tiqing |last3=Baitaluk |first3=Michael |last4=Nicola |first4=George |last5=Hwang |first5=Linda |last6=Chong |first6=Jenny |date=2016-01-04 |title=BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology |journal=Nucleic Acids Research |volume=44 |issue=D1 |pages=D1045–1053 |doi=10.1093/nar/gkv1072 |issn=1362-4962 |pmc=4702793 |pmid=26481362}}</ref>
* [[Protein Data Bank|RCSB]]: Stores publicly available 3D models of macromolecules (proteins, nucleic acids) and small molecules (drugs, inhibitors)<ref>{{Cite journal |last1=Zardecki |first1=Christine |last2=Dutta |first2=Shuchismita |last3=Goodsell |first3=David S. |last4=Voigt |first4=Maria |last5=Burley |first5=Stephen K. |date=2016-03-08 |title=RCSB Protein Data Bank: A Resource for Chemical, Biochemical, and Structural Explorations of Large and Small Biomolecules |journal=Journal of Chemical Education |language=en |volume=93 |issue=3 |pages=569–575 |doi=10.1021/acs.jchemed.5b00404 |bibcode=2016JChEd..93..569Z |issn=0021-9584|doi-access=free }}</ref>
* [[ChEMBL]]: Contains data from research on drug development such as assay results.<ref name="Muresan-2012" />
* [[DrugBank]]: Data about mechanisms of drugs can be found here.<ref name="Muresan-2012" />