Gregory A. Bakken, Ph.D.
Affiliations: | Pennsylvania State University, State College, PA, United States |
Area:
Computational ChemistryGoogle:
"Gregory Bakken"Mean distance: 13.21 | S | N | B | C | P |
Parents
Sign in to add mentor| Peter C. Jurs | grad student | 2001 | Penn State | |
| (Prediction of chemical properties and biological activities of organic compounds from molecular structure and use of pattern recognition techniques for the analysis of data from an optical sensor array.) | ||||
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Publications
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| Rai BK, Bakken GA. (2013) Fast and accurate generation of ab initio quality atomic charges using nonparametric statistical regression. Journal of Computational Chemistry. 34: 1661-71 |
| Bakken GA, Bell AS, Boehm M, et al. (2012) Shaping a screening file for maximal lead discovery efficiency and effectiveness: elimination of molecular redundancy. Journal of Chemical Information and Modeling. 52: 2937-49 |
| Lombardo F, Obach RS, Dicapua FM, et al. (2006) 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 |
| Bakken GA, Jurs PC. (2001) 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 |
| Bakken GA, Kauffman GW, Jurs PC, et al. (2001) Pattern recognition analysis of optical sensor array data to detect nitroaromatic compound vapors Sensors and Actuators, B: Chemical. 79: 1-10 |
| Bakken GA, Jurs PC. (2001) 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 |
| Jurs PC, Bakken GA, McClelland HE. (2000) Computational methods for the analysis of chemical sensor array data from volatile analytes. Chemical Reviews. 100: 2649-78 |
| Bakken GA, Jurs PC. (2000) Classification of multidrug-resistance reversal agents using structure-based descriptors and linear discriminant analysis. Journal of Medicinal Chemistry. 43: 4534-41 |
| Bakken GA, Jurs PC. (1999) Prediction of Hydroxyl Radical Rate Constants from Molecular Structure Journal of Chemical Information and Computer Sciences. 39: 1064-1075 |
| Bakken GA, Jurs PC. (1999) Prediction of methyl radical addition rate constants from molecular structure Journal of Chemical Information and Computer Sciences. 39: 508-514 |