A Method to Predict Blood-Brain Barrier Permeability of Drug-Like Compounds Using Molecular Dynamics Simulations
Carpenter, Timothy S., Kirshner, Daniel A., Lau, Edmond Y., Wong, Sergio E., Nilmeier, Jerome P., Lightstone, Felice C.
Published in Biophysical journal (05.08.2014)
Published in Biophysical journal (05.08.2014)
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Adverse drug reaction prediction using scores produced by large-scale drug-protein target docking on high-performance computing machines
LaBute, Montiago X, Zhang, Xiaohua, Lenderman, Jason, Bennion, Brian J, Wong, Sergio E, Lightstone, Felice C
Published in PloS one (05.09.2014)
Published in PloS one (05.09.2014)
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Effects of somatic mutations on CDR loop flexibility during affinity maturation
Wong, Sergio E., Sellers, Ben D., Jacobson, Matthew P.
Published in Proteins, structure, function, and bioinformatics (01.03.2011)
Published in Proteins, structure, function, and bioinformatics (01.03.2011)
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Rapid catalytic template searching as an enzyme function prediction procedure
Nilmeier, Jerome P, Kirshner, Daniel A, Wong, Sergio E, Lightstone, Felice C
Published in PloS one (10.05.2013)
Published in PloS one (10.05.2013)
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Improved Protein–Ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference
Jones, Derek, Kim, Hyojin, Zhang, Xiaohua, Zemla, Adam, Stevenson, Garrett, Bennett, W. F. Drew, Kirshner, Daniel, Wong, Sergio E, Lightstone, Felice C, Allen, Jonathan E
Published in Journal of chemical information and modeling (26.04.2021)
Published in Journal of chemical information and modeling (26.04.2021)
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Journal Article
Comparison and analysis of zinc and cobalt-based systems as catalytic entities for the hydration of carbon dioxide
Lau, Edmond Y, Wong, Sergio E, Baker, Sarah E, Bearinger, Jane P, Koziol, Lucas, Valdez, Carlos A, Satcher, Jr, Joseph H, Aines, Roger D, Lightstone, Felice C
Published in PloS one (20.06.2013)
Published in PloS one (20.06.2013)
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Toward Fully Automated High Performance Computing Drug Discovery: A Massively Parallel Virtual Screening Pipeline for Docking and Molecular Mechanics/Generalized Born Surface Area Rescoring to Improve Enrichment
Zhang, Xiaohua, Wong, Sergio E, Lightstone, Felice C
Published in Journal of chemical information and modeling (27.01.2014)
Published in Journal of chemical information and modeling (27.01.2014)
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Clustering Protein Binding Pockets and Identifying Potential Drug Interactions: A Novel Ligand-Based Featurization Method
Stevenson, Garrett A., Kirshner, Dan, Bennion, Brian J., Yang, Yue, Zhang, Xiaohua, Zemla, Adam, Torres, Marisa W., Epstein, Aidan, Jones, Derek, Kim, Hyojin, Bennett, W. F. Drew, Wong, Sergio E., Allen, Jonathan E., Lightstone, Felice C.
Published in Journal of chemical information and modeling (13.11.2023)
Published in Journal of chemical information and modeling (13.11.2023)
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Toward a Small Molecule, Biomimetic Carbonic Anhydrase Model: Theoretical and Experimental Investigations of a Panel of Zinc(II) Aza-Macrocyclic Catalysts
Koziol, Lucas, Valdez, Carlos A, Baker, Sarah E, Lau, Edmond Y, Floyd, William C, Wong, Sergio E, Satcher, Joe H, Lightstone, Felice C, Aines, Roger D
Published in Inorganic chemistry (18.06.2012)
Published in Inorganic chemistry (18.06.2012)
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Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity
Tari, Leslie W., Trzoss, Michael, Bensen, Daniel C., Li, Xiaoming, Chen, Zhiyong, Lam, Thanh, Zhang, Junhu, Creighton, Christopher J., Cunningham, Mark L., Kwan, Bryan, Stidham, Mark, Shaw, Karen J., Lightstone, Felice C., Wong, Sergio E., Nguyen, Toan B., Nix, Jay, Finn, John
Published in Bioorganic & medicinal chemistry letters (01.03.2013)
Published in Bioorganic & medicinal chemistry letters (01.03.2013)
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Journal Article
Tricyclic GyrB/ParE (TriBE) inhibitors: a new class of broad-spectrum dual-targeting antibacterial agents
Tari, Leslie W, Li, Xiaoming, Trzoss, Michael, Bensen, Daniel C, Chen, Zhiyong, Lam, Thanh, Zhang, Junhu, Lee, Suk Joong, Hough, Grayson, Phillipson, Doug, Akers-Rodriguez, Suzanne, Cunningham, Mark L, Kwan, Bryan P, Nelson, Kirk J, Castellano, Amanda, Locke, Jeff B, Brown-Driver, Vickie, Murphy, Timothy M, Ong, Voon S, Pillar, Chris M, Shinabarger, Dean L, Nix, Jay, Lightstone, Felice C, Wong, Sergio E, Nguyen, Toan B, Shaw, Karen J, Finn, John
Published in PloS one (26.12.2013)
Published in PloS one (26.12.2013)
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Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE), Part II: Development of inhibitors with broad spectrum, Gram-negative antibacterial activity
Trzoss, Micheal, Bensen, Daniel C., Li, Xiaoming, Chen, Zhiyong, Lam, Thanh, Zhang, Junhu, Creighton, Christopher J., Cunningham, Mark L., Kwan, Bryan, Stidham, Mark, Nelson, Kirk, Brown-Driver, Vickie, Castellano, Amanda, Shaw, Karen J., Lightstone, Felice C., Wong, Sergio E., Nguyen, Toan B., Finn, John, Tari, Leslie W.
Published in Bioorganic & medicinal chemistry letters (01.03.2013)
Published in Bioorganic & medicinal chemistry letters (01.03.2013)
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Journal Article
Molecular Recognition of Aromatic Rings by Flavin: Electrostatics and Dispersion Determine Ring Positioning above Isoalloxazine
Koziol, Lucas, Kumar, Neeraj, Wong, Sergio E, Lightstone, Felice C
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (05.12.2013)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (05.12.2013)
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Journal Article
Efficient Computational Modeling of Human Ventricular Activation and Its Electrocardiographic Representation: A Sensitivity Study
Cranford, Jonathan P., O’Hara, Thomas J., Villongco, Christopher T., Hafez, Omar M., Blake, Robert C., Loscalzo, Joseph, Fattebert, Jean-Luc, Richards, David F., Zhang, Xiaohua, Glosli, James N., McCulloch, Andrew D., Krummen, David E., Lightstone, Felice C., Wong, Sergio E.
Published in Cardiovascular engineering and technology (01.09.2018)
Published in Cardiovascular engineering and technology (01.09.2018)
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Computational Analysis of a Zn-Bound Tris(imidazolyl) Calix[6]arene Aqua Complex: Toward Incorporating Second-Coordination Sphere Effects into Carbonic Anhydrase Biomimetics
Koziol, Lucas, Essiz, Sebnem G, Wong, Sergio E, Lau, Edmond Y, Valdez, Carlos A, Satcher, Joe H, Aines, Roger D, Lightstone, Felice C
Published in Journal of chemical theory and computation (12.03.2013)
Published in Journal of chemical theory and computation (12.03.2013)
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