AI/ML Models to Predict the Severity of Drug-Induced Liver Injury for Small Molecules
Rao, Mohan, Nassiri, Vahid, Alhambra, Cristóbal, Snoeys, Jan, Van Goethem, Freddy, Irrechukwu, Onyi, Aleo, Michael D., Geys, Helena, Mitra, Kaushik, Will, Yvonne
Published in Chemical research in toxicology (17.07.2023)
Published in Chemical research in toxicology (17.07.2023)
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Bicyclo((aryl)methyl)benzamides as inhibitors of GlyT1
Varnes, Jeffrey G., Xiong, Hui, Forst, Janet M., Holmquist, Christopher R., Ernst, Glen E., Frietze, William, Dembofsky, Bruce, Andisik, Don W., Palmer, William E., Hinkley, Lindsay, Steelman, Gary B., Wilkins, Deidre E., Tian, Gaochao, Jonak, Gerald, Potts, William M., Wang, Xia, Brugel, Todd A., Alhambra, Cristóbal, Wood, Michael W., Veale, Chris A., Albert, Jeffrey S.
Published in Bioorganic & medicinal chemistry letters (01.04.2018)
Published in Bioorganic & medicinal chemistry letters (01.04.2018)
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Journal Article
Identification of N-(2-(azepan-1-yl)-2-phenylethyl)-benzenesulfonamides as novel inhibitors of GlyT1
Varnes, Jeffrey G., Forst, Janet M., Hoerter, Tiffany N., Holmquist, Christopher R., Wilkins, Deidre E., Tian, Gaochao, Jonak, Gerald, Wang, Xia, Potts, William M., Wood, Michael W., Alhambra, Cristóbal, Brugel, Todd A., Albert, Jeffrey S.
Published in Bioorganic & medicinal chemistry letters (15.08.2010)
Published in Bioorganic & medicinal chemistry letters (15.08.2010)
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Journal Article
Quantum mechanical tunneling in methylamine dehydrogenase
Alhambra, Cristóbal, Luz Sánchez, Maria, Corchado, José, Gao, Jiali, Truhlar, Donald G.
Published in Chemical physics letters (26.10.2001)
Published in Chemical physics letters (26.10.2001)
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Journal Article
Quantum Dynamics of Hydride Transfer Catalyzed by Bimetallic Electrophilic Catalysis: Synchronous Motion of Mg2+ and H- in Xylose Isomerase
Garcia-Viloca, Mireia, Alhambra, Cristóbal, Truhlar, Donald G, Gao, Jiali
Published in Journal of the American Chemical Society (26.06.2002)
Published in Journal of the American Chemical Society (26.06.2002)
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Journal Article
Ab Initio Study of Stacking Interactions in A- and B-DNA
Alhambra, Cristóbal, Luque, Francisco J, Gago, Federico, Orozco, Modesto
Published in The journal of physical chemistry. B (08.05.1997)
Published in The journal of physical chemistry. B (08.05.1997)
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Journal Article
A Generalized Hybrid Orbital (GHO) Method for the Treatment of Boundary Atoms in Combined QM/MM Calculations
Gao, Jiali, Amara, Patricia, Alhambra, Cristobal, Field, Martin J
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (11.06.1998)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (11.06.1998)
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Journal Article
Quantum Dynamics of Hydride Transfer in Enzyme Catalysis
Alhambra, Cristobal, Corchado, José C, Sánchez, Maria Luz, Gao, Jiali, Truhlar, Donald G
Published in Journal of the American Chemical Society (30.08.2000)
Published in Journal of the American Chemical Society (30.08.2000)
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Journal Article
The generalized hybrid orbital method for combined quantum mechanical/molecular mechanical calculations: formulation and tests of the analytical derivatives
Amara, Patricia, Field, Martin J., Alhambra, Cristobal, Gao, Jiali
Published in Theoretical chemistry accounts (16.08.2000)
Published in Theoretical chemistry accounts (16.08.2000)
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Journal Article
Canonical Variational Theory for Enzyme Kinetics with the Protein Mean Force and Multidimensional Quantum Mechanical Tunneling Dynamics. Theory and Application to Liver Alcohol Dehydrogenase
Alhambra, Cristóbal, Corchado, José, Sánchez, Maria Luz, Garcia-Viloca, Mireia, Gao, Jiali, Truhlar, Donald G
Published in The journal of physical chemistry. B (15.11.2001)
Published in The journal of physical chemistry. B (15.11.2001)
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Journal Article
Hydride transfer catalyzed by xylose isomerase: Mechanism and quantum effects
Garcia-Viloca, Mireia, Alhambra, Cristóbal, Truhlar, Donald G., Gao, Jiali
Published in Journal of computational chemistry (30.01.2003)
Published in Journal of computational chemistry (30.01.2003)
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Journal Article
Trends in covalent drug discovery: a 2020-23 patent landscape analysis focused on select covalent reacting groups (CRGs) found in FDA-approved drugs
Scholtes, Jan Felix, Alhambra, Cristobal, Carpino, Philip A
Published in Expert opinion on therapeutic patents (01.10.2024)
Published in Expert opinion on therapeutic patents (01.10.2024)
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Journal Article
Quantum dynamics of hydride transfer catalyzed by bimetallic electrophilic catalysis: synchronous motion of Mg(2+) and H(-) in xylose isomerase
Garcia-Viloca, Mireia, Alhambra, Cristóbal, Truhlar, Donald G, Gao, Jiali
Published in Journal of the American Chemical Society (26.06.2002)
Published in Journal of the American Chemical Society (26.06.2002)
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Journal Article
Quantum Dynamics of Hydride Transfer Catalyzed by Bimetallic Electrophilic Catalysis: Synchronous Motion of Mg 2+ and H - in Xylose Isomerase
Garcia-Viloca, Mireia, Alhambra, Cristóbal, Truhlar, Donald G., Gao, Jiali
Published in Journal of the American Chemical Society (01.06.2002)
Published in Journal of the American Chemical Society (01.06.2002)
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Journal Article
The Incorporation of Quantum Effects in Enzyme Kinetics Modeling
Truhlar, Donald G, Gao, Jiali, Alhambra, Cristobal, Garcia-Viloca, Mireia, Corchado, José, Sánchez, Maria Luz, Villà, Jordi
Published in Accounts of chemical research (01.06.2002)
Published in Accounts of chemical research (01.06.2002)
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Journal Article
Development and SAR of functionally selective allosteric modulators of GABA A receptors
Alhambra, Cristobal, Becker, Chris, Blake, Timothy, Chang, Amy (Hui-Fang), Damewood, James R., Daniels, Thalia, Dembofsky, Bruce T., Gurley, David A., Hall, James E., Herzog, Keith J., Horchler, Carey L., Ohnmacht, Cyrus J., Schmiesing, Richard Jon, Dudley, Adam, Ribadeneira, Maria D., Knappenberger, Katherine S., Maciag, Carla, Stein, Mark M., Chopra, Maninder, Liu, Xiaodong F., Christian, Edward P., Arriza, Jeffrey L., Chapdelaine, Marc J.
Published in Bioorganic & medicinal chemistry (01.05.2011)
Published in Bioorganic & medicinal chemistry (01.05.2011)
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