Prediction of Methyl Radical Addition Rate Constants from Molecular Structure. - Gregory A. Bakken; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 1999)

Prediction of Hydroxyl Radical Rate Constants from Molecular Structure. - Gregory A. Bakken; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 1999)

QSARs for 6-Azasteroids as Inhibitors of Human Type 1 5-Reductase: Prediction of Binding Affinity and Selectivity Relative to 3-BHSD. - Gregory A. Bakken; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 2001)

Efficient Exploration of Large Combinatorial Chemistry Spaces by Monomer-Based Similarity Searching. - Ning Yu; Gregory A. Bakken (J. Chem. Inf. Model., 2009)

Design of a multi-purpose fragment screening library using molecular complexity and orthogonal diversity metrics. - 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; et al. (J. Comput. Aided Mol. Des., 2011)

Shaping a Screening File for Maximal Lead Discovery Efficiency and Effectiveness: Elimination of Molecular Redundancy. - 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 (J. Chem. Inf. Model., 2012)

Fast and accurate generation of ab initio quality atomic charges using nonparametric statistical regression. - Brajesh K. Rai; Gregory A. Bakken (J. Comput. Chem., 2013)

Comprehensive Assessment of Torsional Strain in Crystal Structures of Small Molecules and Protein-Ligand Complexes using ab Initio Calculations. - Brajesh K. Rai; Vishnu Sresht; Qingyi Yang; Raymond J. Unwalla; Meihua Tu; Alan M. Mathiowetz; Gregory A. Bakken (J. Chem. Inf. Model., 2019)

TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics. - Brajesh K. Rai; Vishnu Sresht; Qingyi Yang; Ray Unwalla; Meihua Tu; Alan M. Mathiowetz; Gregory A. Bakken (J. Chem. Inf. Model., 2022)

Integrated design environment: A multi-use platform for design idea capture, evaluation, and tracking in medicinal chemistry. - Marian D. Brodney; Gregory A. Bakken; Christopher R. Butler; Jacquelyn L. Klug-McLeod; Robert Owen; Shao-Tien Sng (J. Comput. Chem., 2023)