MacKerell, Alexander D.

Decoding the signaling of a GPCR heteromeric complex reveals a unifying mechanism of action of antipsychotic drugs

Fribourg, M., Moreno, J. L., Holloway, T., Provasi, D., Baki, L., Mahajan, R., Park, G., Adney, S. K., Hatcher, C., Eltit, J. M., et al. (2011) · Cell

Receptor Mechanisms and SignalingNeuroscience and Neuropharmacology Research

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A Small-Molecule Inhibitor of BCL6 Kills DLBCL Cells In Vitro and In Vivo

Cerchietti, L. C., Ghetu, A. F., Zhu, X., Da Silva, G. F., Zhong, S., Matthews, M., Bunting, K. L., Polo, J. M., Farès, C., Arrowsmith, C. H., et al. (2010) · Cancer Cell

Lymphoma Diagnosis and TreatmentProtein Degradation and Inhibitors

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Rationally designed BCL6 inhibitors target activated B cell diffuse large B cell lymphoma

Cardenas, M. G., Yu, W., Beguelin, W., Teater, M. R., Geng, H., Goldstein, R. L., Oswald, E., Hatzi, K., Yang, S.-N., Cohen, J., et al. (2016) · Journal of Clinical Investigation

Lymphoma Diagnosis and TreatmentComputational Drug Discovery Methods

Cited by 176

CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed

Hwang, W., Austin, S. L., Blondel, A., Boittier, E. D., Boresch, S., Buck, M., Buckner, J., Caflisch, A., Chang, H.-T., Cheng, X., et al. (2024) · The Journal of Physical Chemistry B

Protein Structure and DynamicsAdvanced Physical and Chemical Molecular Interactions

Cited by 136

The novel BH3 α-helix mimetic JY-1-106 induces apoptosis in a subset of cancer cells (lung cancer, colon cancer and mesothelioma) by disrupting Bcl-xL and Mcl-1 protein–protein interactions with Bak

Cao, X., Yap, J. L., Newell-Rogers, M. K., Peddaboina, C., Jiang, W., Papaconstantinou, H. T., Jupitor, D., Rai, A., Jung, K.-Y., Tubin, R. P., et al. (2013) · Molecular Cancer

Cell death mechanisms and regulationCancer-related Molecular Pathways

Cited by 87

Towards Development of Small Molecule Lipid II Inhibitors as Novel Antibiotics

Chauhan, J., Cardinale, S., Fang, L., Huang, J., Kwasny, S. M., Pennington, M. R., Basi, K., diTargiani, R., Capacio, B. R., MacKerell, A. D., et al. (2016) · PLOS ONE

Antimicrobial agents and applicationsAntimicrobial Peptides and Activities

Cited by 24

Integrated Covalent Drug Design Workflow Using Site Identification by Ligand Competitive Saturation

Yu, W., Weber, D. J., & MacKerell, A. D. (2023) · Journal of Chemical Theory and Computation

Computational Drug Discovery MethodsProtein Structure and Dynamics

Cited by 16

Combined Physics- and Machine-Learning-Based Method to Identify Druggable Binding Sites Using SILCS-Hotspots

Nordquist, E. B., Zhao, M., Kumar, A., & MacKerell, A. D. (2024) · Journal of Chemical Information and Modeling

Computational Drug Discovery MethodsProtein Structure and Dynamics

Cited by 15