Gregory A. Bakken

Publication Activity (10 Years)

Years Active: 1999-2023
Publications (10 Years): 3

Top Topics

Nonparametric Statistical

Chemical Reactions

Human Decision Making

Protein Folding

Top Venues

J. Comput. Chem.

J. Chem. Inf. Model.

Publications

Marian D. Brodney, Gregory A. Bakken, Christopher R. Butler, Jacquelyn L. Klug-McLeod, Robert Owen, Shao-Tien Sng
Integrated design environment: A multi-use platform for design idea capture, evaluation, and tracking in medicinal chemistry. J. Comput. Chem. 44 (6) (2023)
Brajesh K. Rai, Vishnu Sresht, Qingyi Yang, Ray Unwalla, Meihua Tu, Alan M. Mathiowetz, Gregory A. Bakken
TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics. J. Chem. Inf. Model. 62 (4) (2022)
Brajesh K. Rai, Vishnu Sresht, Qingyi Yang, Raymond J. Unwalla, Meihua Tu, Alan M. Mathiowetz, Gregory A. Bakken
Comprehensive Assessment of Torsional Strain in Crystal Structures of Small Molecules and Protein-Ligand Complexes using ab Initio Calculations. J. Chem. Inf. Model. 59 (10) (2019)
Brajesh K. Rai, Gregory A. Bakken
quality atomic charges using nonparametric statistical regression. J. Comput. Chem. 34 (19) (2013)
Gregory A. Bakken, Andrew Bell, Markus Boehm, Jeremy R. Everett, Rosalia Gonzales, David Hepworth, Jacquelyn L. Klug-McLeod, Jeremy Lanfear, Jens Loesel, John Mathias, Terence P. Wood
Shaping a Screening File for Maximal Lead Discovery Efficiency and Effectiveness: Elimination of Molecular Redundancy. J. Chem. Inf. Model. 52 (11) (2012)
Wan F. Lau, Jane M. Withka, David Hepworth, Thomas V. Magee, Yuhua J. Du, Gregory A. Bakken, Michael D. Miller, Zachary S. Hendsch, Venkataraman Thanabal, Steve A. Kolodziej, Li Xing, Qiyue Hu, Lakshmi S. Narasimhan, Robert Love, Maura E. Charlton, Samantha Hughes, Willem P. van Hoorn, James E. J. Mills
Design of a multi-purpose fragment screening library using molecular complexity and orthogonal diversity metrics. J. Comput. Aided Mol. Des. 25 (7) (2011)
Ning Yu, Gregory A. Bakken
Efficient Exploration of Large Combinatorial Chemistry Spaces by Monomer-Based Similarity Searching. J. Chem. Inf. Model. 49 (4) (2009)
Gregory A. Bakken, Peter C. Jurs
QSARs for 6-Azasteroids as Inhibitors of Human Type 1 5-Reductase: Prediction of Binding Affinity and Selectivity Relative to 3-BHSD. J. Chem. Inf. Comput. Sci. 41 (5) (2001)
Gregory A. Bakken, Peter C. Jurs
Prediction of Hydroxyl Radical Rate Constants from Molecular Structure. J. Chem. Inf. Comput. Sci. 39 (6) (1999)
Gregory A. Bakken, Peter C. Jurs
Prediction of Methyl Radical Addition Rate Constants from Molecular Structure. J. Chem. Inf. Comput. Sci. 39 (3) (1999)