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How Can Databases Assist with the Prediction of Chemical Compounds?

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Specialty Chemistry
Date 2015 Jul 28
PMID 26213422
Citations 4
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Abstract

An overview is given on the ways databases can be employed to aid in the prediction of chemical compounds, in particular inorganic crystalline compounds. Methods currently employed and possible future approaches are discussed.

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References
1.
Chou P, Fasman G . Prediction of the secondary structure of proteins from their amino acid sequence. Adv Enzymol Relat Areas Mol Biol. 1978; 47:45-148. DOI: 10.1002/9780470122921.ch2. View

2.
Curtarolo S, Morgan D, Persson K, Rodgers J, Ceder G . Predicting crystal structures with data mining of quantum calculations. Phys Rev Lett. 2003; 91(13):135503. DOI: 10.1103/PhysRevLett.91.135503. View

3.
Dinner A, So S, Karplus M . Use of quantitative structure-property relationships to predict the folding ability of model proteins. Proteins. 1998; 33(2):177-203. DOI: 10.1002/(sici)1097-0134(19981101)33:2<177::aid-prot4>3.0.co;2-g. View

4.
Wang Y, Ma Y . Perspective: crystal structure prediction at high pressures. J Chem Phys. 2015; 140(4):040901. DOI: 10.1063/1.4861966. View

5.
Berman H, Westbrook J, Feng Z, Gilliland G, Bhat T, Weissig H . The Protein Data Bank. Nucleic Acids Res. 1999; 28(1):235-42. PMC: 102472. DOI: 10.1093/nar/28.1.235. View