Gregory A. Bakken
Pfizer (United States)(US)
Publications by Year
Research Areas
Computational Drug Discovery Methods, Machine Learning in Materials Science, Analytical Chemistry and Chromatography, Advanced Chemical Sensor Technologies, Protein Structure and Dynamics
Most-Cited Works
- → Computational Methods for the Analysis of Chemical Sensor Array Data from Volatile Analytes(2000)589 cited
- → A Hybrid Mixture Discriminant Analysis−Random Forest Computational Model for the Prediction of Volume of Distribution of Drugs in Human(2006)108 cited
- → Classification of Multidrug-Resistance Reversal Agents Using Structure-Based Descriptors and Linear Discriminant Analysis(2000)75 cited
- → Design of a multi-purpose fragment screening library using molecular complexity and orthogonal diversity metrics(2011)61 cited
- → Comprehensive Assessment of Torsional Strain in Crystal Structures of Small Molecules and Protein–Ligand Complexes using ab Initio Calculations(2019)54 cited
- → Fast and accurate generation of ab initio quality atomic charges using nonparametric statistical regression(2013)49 cited
- → TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics(2022)47 cited
- → Shaping a Screening File for Maximal Lead Discovery Efficiency and Effectiveness: Elimination of Molecular Redundancy(2012)40 cited
- → Prediction of Hydroxyl Radical Rate Constants from Molecular Structure(1999)38 cited
- → Pattern recognition analysis of optical sensor array data to detect nitroaromatic compound vapors(2001)31 cited