Gregory A. Bakken - Publications, H-index & Citations

Gregory A. Bakken

Pfizer

13H指数

34论文数

1.2K被引数

收录论文 10

发表时间

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

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2022-02-04

PREAI

Rai, Brajesh K.; Sresht, Vishnu; Yang, Qingyi; Unwalla, Ray; Tu, Meihua; Mathiowetz, Alan M.; Bakken, Gregory A.

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

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2019-10-01

PREAI

Rai, Brajesh K.; Sresht, Vishnu; Yang, Qingyi; Unwalla, Ray; Tu, Meihua; Mathiowetz, Alan M.; Bakken, Gregory A.

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

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2013-05-07

PREAI

Rai, Brajesh K.; Bakken, Gregory A.

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

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2012-10-31

OAAI

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.

Design of a multi-purpose fragment screening library using molecular complexity and orthogonal diversity metrics

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2011-05-21

PREAI

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.

Efficient Exploration of Large Combinatorial Chemistry Spaces by Monomer-Based Similarity Searching

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2009-03-24

PREAI

Yu, Ning; Bakken, Gregory A.

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

JOURNAL OF MEDICINAL CHEMISTRY

IF6.8

2006-03-14

PREAI

Lombardo, F; Obach, RS; DiCapua, FM; Bakken, GA; Lu, J; Potter, DM; Gao, F; Miller, MD; Zhang, Y