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Gregory A. Bakken, Ph.D. - Publications

Affiliations: 
Pennsylvania State University, State College, PA, United States 
Area:
Computational Chemistry
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10 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2013 Rai BK, Bakken GA. Fast and accurate generation of ab initio quality atomic charges using nonparametric statistical regression. Journal of Computational Chemistry. 34: 1661-71. PMID 23653432 DOI: 10.1002/Jcc.23308  0.309
2012 Bakken GA, Bell AS, Boehm M, Everett JR, Gonzales R, Hepworth D, Klug-McLeod JL, Lanfear J, Loesel J, Mathias J, Wood TP. Shaping a screening file for maximal lead discovery efficiency and effectiveness: elimination of molecular redundancy. Journal of Chemical Information and Modeling. 52: 2937-49. PMID 23062111 DOI: 10.1021/Ci300372A  0.319
2006 Lombardo F, Obach RS, Dicapua FM, Bakken GA, Lu J, Potter DM, Gao F, Miller MD, Zhang Y. A hybrid mixture discriminant analysis-random forest computational model for the prediction of volume of distribution of drugs in human. Journal of Medicinal Chemistry. 49: 2262-7. PMID 16570922 DOI: 10.1021/Jm050200R  0.428
2001 Bakken GA, Jurs PC. QSARs for 6-azasteroids as inhibitors of human type 1 5alpha-reductase: prediction of binding affinity and selectivity relative to 3-BHSD. Journal of Chemical Information and Computer Sciences. 41: 1255-65. PMID 11604025 DOI: 10.1021/Ci010036Q  0.544
2001 Bakken GA, Kauffman GW, Jurs PC, Albert KJ, Stitzel SS. Pattern recognition analysis of optical sensor array data to detect nitroaromatic compound vapors Sensors and Actuators, B: Chemical. 79: 1-10. DOI: 10.1016/S0925-4005(01)00781-X  0.644
2001 Bakken GA, Jurs PC. QSARs for 6-Azasteroids as Inhibitors of Human Type 1 5α-Reductase: Prediction of Binding Affinity and Selectivity Relative to 3-BHSD Journal of Chemical Information and Computer Sciences. 41: 1255-1265.  0.424
2000 Jurs PC, Bakken GA, McClelland HE. Computational methods for the analysis of chemical sensor array data from volatile analytes. Chemical Reviews. 100: 2649-78. PMID 11749299 DOI: 10.1021/Cr9800964  0.354
2000 Bakken GA, Jurs PC. Classification of multidrug-resistance reversal agents using structure-based descriptors and linear discriminant analysis. Journal of Medicinal Chemistry. 43: 4534-41. PMID 11087578 DOI: 10.1021/Jm000244U  0.518
1999 Bakken GA, Jurs PC. Prediction of Hydroxyl Radical Rate Constants from Molecular Structure Journal of Chemical Information and Computer Sciences. 39: 1064-1075. DOI: 10.1021/Ci990042A  0.561
1999 Bakken GA, Jurs PC. Prediction of methyl radical addition rate constants from molecular structure Journal of Chemical Information and Computer Sciences. 39: 508-514. DOI: 10.1021/Ci9900130  0.55
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