TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics
Rai, Brajesh K, Sresht, Vishnu, Yang, Qingyi, Unwalla, Ray, Tu, Meihua, Mathiowetz, Alan M, Bakken, Gregory A
Published in Journal of chemical information and modeling (28.02.2022)
Published in Journal of chemical information and modeling (28.02.2022)
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Comprehensive Assessment of Torsional Strain in Crystal Structures of Small Molecules and Protein–Ligand Complexes using ab Initio Calculations
Rai, Brajesh K, Sresht, Vishnu, Yang, Qingyi, Unwalla, Ray, Tu, Meihua, Mathiowetz, Alan M, Bakken, Gregory A
Published in Journal of chemical information and modeling (28.10.2019)
Published in Journal of chemical information and modeling (28.10.2019)
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Shaping a Screening File for Maximal Lead Discovery Efficiency and Effectiveness: Elimination of Molecular Redundancy
Bakken, Gregory A, Bell, Andrew S, Boehm, Markus, Everett, Jeremy R, Gonzales, Rosalia, Hepworth, David, Klug-McLeod, Jacquelyn L, Lanfear, Jeremy, Loesel, Jens, Mathias, John, Wood, Terence P
Published in Journal of chemical information and modeling (26.11.2012)
Published in Journal of chemical information and modeling (26.11.2012)
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A Hybrid Mixture Discriminant Analysis−Random Forest Computational Model for the Prediction of Volume of Distribution of Drugs in Human
Lombardo, Franco, Obach, R. Scott, DiCapua, Frank M, Bakken, Gregory A, Lu, Jing, Potter, David M, Gao, Feng, Miller, Michael D, Zhang, Yao
Published in Journal of medicinal chemistry (06.04.2006)
Published in Journal of medicinal chemistry (06.04.2006)
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Design of a multi-purpose fragment screening library using molecular complexity and orthogonal diversity metrics
Lau, Wan F., Withka, Jane M., Hepworth, David, Magee, Thomas V., Du, Yuhua J., Bakken, Gregory A., Miller, Michael D., Hendsch, Zachary S., Thanabal, Venkataraman, Kolodziej, Steve A., Xing, Li, Hu, Qiyue, Narasimhan, Lakshmi S., Love, Robert, Charlton, Maura E., Hughes, Samantha, van Hoorn, Willem P., Mills, James E.
Published in Journal of computer-aided molecular design (01.07.2011)
Published in Journal of computer-aided molecular design (01.07.2011)
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A heuristic algorithm for plate selection that maximizes compound diversity
Zhu, Hongyao, Klug-McLeod, Jacquelyn, Bakken, Gregory A
Published in Croatica chemica acta (01.12.2013)
Published in Croatica chemica acta (01.12.2013)
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A Heuristic Algorithm for Plate SelectionThat Maximizes Compound Diversity
Zhu, Hongyao, Klug-McLeod, Jacquelyn, Bakken, Gregory A.
Published in Croatica Chemica Acta (16.12.2013)
Published in Croatica Chemica Acta (16.12.2013)
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Paper
Prediction of Hydroxyl Radical Rate Constants from Molecular Structure
Bakken, Gregory A, Jurs, Peter C
Published in Journal of Chemical Information and Computer Sciences (22.11.1999)
Published in Journal of Chemical Information and Computer Sciences (22.11.1999)
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Prediction of Methyl Radical Addition Rate Constants from Molecular Structure
Bakken, Gregory A, Jurs, Peter C
Published in Journal of Chemical Information and Computer Sciences (25.05.1999)
Published in Journal of Chemical Information and Computer Sciences (25.05.1999)
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Cyclic subspace regression with analysis of wavelength-selection criteria
Bakken, Gregory A., Houghton, Tracy P., Kalivas, John H.
Published in Chemometrics and intelligent laboratory systems (18.01.1999)
Published in Chemometrics and intelligent laboratory systems (18.01.1999)
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Determination of componentwise chromatographic elution regions using singular value evolving profiles
Bakken, Gregory A., Messick, Nickey J., Kalivas, John H.
Published in Analytica chimica acta (20.11.1996)
Published in Analytica chimica acta (20.11.1996)
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