G. A. Bakken

发表

Computational methods for the analysis of chemical sensor array data from volatile analytes.

Gregory A. Bakken, P. Jurs, G. A. Bakken, 2000, Chemical reviews.

Classification of multidrug-resistance reversal agents using structure-based descriptors and linear discriminant analysis.

P. Jurs, G. A. Bakken, 2000, Journal of medicinal chemistry.

Computational Methods for the Analysis of Chemical Sensor Array Data from Volatile Analytes

Peter C. Jurs, Gregory A. Bakken, P. Jurs, 2000 .

Pattern recognition analysis of optical sensor array data to detect nitroaromatic compound vapors

Gregory W. Kauffman, Peter C. Jurs, Keith J. Albert, 2001 .

TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics

Raymond J. Unwalla, A. Mathiowetz, G. A. Bakken, 2020, J. Chem. Inf. Model..

Prediction of Methyl Radical Addition Rate Constants from Molecular Structure

Peter C. Jurs, Gregory A. Bakken, P. Jurs, 1999, J. Chem. Inf. Comput. Sci..

Prediction of Hydroxyl Radical Rate Constants from Molecular Structure

Peter C. Jurs, Gregory A. Bakken, P. Jurs, 1999, J. Chem. Inf. Comput. Sci..

Comprehensive Assessment of Torsional Strain in Crystal Structures of Small Molecules and Protein-Ligand Complexes using ab Initio Calculations

Vishnu Sresht, Meihua Tu, Raymond J. Unwalla, 2019, J. Chem. Inf. Model..

A hybrid mixture discriminant analysis-random forest computational model for the prediction of volume of distribution of drugs in human.

Franco Lombardo, R Scott Obach, Gregory A. Bakken, 2006, Journal of medicinal chemistry.

A Heuristic Algorithm for Plate SelectionThat Maximizes Compound Diversity

Gregory A. Bakken, Jacquelyn Klug-McLeod, Hongyao Zhu, 2013 .

Shaping a Screening File for Maximal Lead Discovery Efficiency and Effectiveness: Elimination of Molecular Redundancy

Andrew Bell, Jens Loesel, David Hepworth, 2012, J. Chem. Inf. Model..

Fast and accurate generation of ab initio quality atomic charges using nonparametric statistical regression

Brajesh K. Rai, Gregory A. Bakken, G. A. Bakken, 2013, J. Comput. Chem..

Cyclic subspace regression with analysis of wavelength-selection criteria

John H. Kalivas, Tracy P. Houghton, Gregory A. Bakken, 1999 .