Ultra-large library docking for discovering new chemotypes
Lyu, Jiankun, Wang, Sheng, Balius, Trent E, Singh, Isha, Levit, Anat, Moroz, Yurii S, O'Meara, Matthew J, Che, Tao, Algaa, Enkhjargal, Tolmachova, Kateryna, Tolmachev, Andrey A, Shoichet, Brian K, Roth, Bryan L, Irwin, John J
Published in Nature (London) (01.02.2019)
Published in Nature (London) (01.02.2019)
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Journal Article
DOCK 6: Impact of new features and current docking performance
Allen, William J., Balius, Trent E., Mukherjee, Sudipto, Brozell, Scott R., Moustakas, Demetri T., Lang, P. Therese, Case, David A., Kuntz, Irwin D., Rizzo, Robert C.
Published in Journal of computational chemistry (05.06.2015)
Published in Journal of computational chemistry (05.06.2015)
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Journal Article
Discovery of Lysine-Targeted eIF4E Inhibitors through Covalent Docking
Wan, Xiaobo, Yang, Tangpo, Cuesta, Adolfo, Pang, Xiaming, Balius, Trent E, Irwin, John J, Shoichet, Brian K, Taunton, Jack
Published in Journal of the American Chemical Society (18.03.2020)
Published in Journal of the American Chemical Society (18.03.2020)
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Journal Article
Docking Validation Resources: Protein Family and Ligand Flexibility Experiments
Mukherjee, Sudipto, Balius, Trent E, Rizzo, Robert C
Published in Journal of chemical information and modeling (22.11.2010)
Published in Journal of chemical information and modeling (22.11.2010)
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Journal Article
Vorinostat increases carboplatin and paclitaxel activity in non‐small cell lung cancer cells
Owonikoko, Taofeek K., Ramalingam, Suresh S., Kanterewicz, Beatriz, Balius, Trent E., Belani, Chandra P., Hershberger, Pamela A.
Published in International journal of cancer (01.02.2010)
Published in International journal of cancer (01.02.2010)
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Journal Article
The small molecule BI-2852 induces a nonfunctional dimer of KRAS
Tran, Timothy H., Alexander, Patrick, Dharmaiah, Srisathiyanarayanan, Agamasu, Constance, Nissley, Dwight V., McCormick, Frank, Esposito, Dominic, Simanshu, Dhirendra K., Stephen, Andrew G., Balius, Trent E.
Published in Proceedings of the National Academy of Sciences - PNAS (18.02.2020)
Published in Proceedings of the National Academy of Sciences - PNAS (18.02.2020)
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Journal Article
Structural dynamics of RAF1-HSP90-CDC37 and HSP90 complexes reveal asymmetric client interactions and key structural elements
Finci, Lorenzo I, Chakrabarti, Mayukh, Gulten, Gulcin, Finney, Joseph, Grose, Carissa, Fox, Tara, Yang, Renbin, Nissley, Dwight V, McCormick, Frank, Esposito, Dominic, Balius, Trent E, Simanshu, Dhirendra K
Published in Communications biology (02.03.2024)
Published in Communications biology (02.03.2024)
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Journal Article
Origins of Resistance to the HIVgp41 Viral Entry Inhibitor T20
McGillick, Brian E, Balius, Trent E, Mukherjee, Sudipto, Rizzo, Robert C
Published in Biochemistry (Easton) (04.05.2010)
Published in Biochemistry (Easton) (04.05.2010)
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Journal Article
Targeting fatty acid binding protein (FABP) anandamide transporters - a novel strategy for development of anti-inflammatory and anti-nociceptive drugs
Berger, William T, Ralph, Brian P, Kaczocha, Martin, Sun, Jing, Balius, Trent E, Rizzo, Robert C, Haj-Dahmane, Samir, Ojima, Iwao, Deutsch, Dale G
Published in PloS one (07.12.2012)
Published in PloS one (07.12.2012)
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Journal Article
Computer-aided identification, synthesis, and biological evaluation of novel inhibitors for botulinum neurotoxin serotype A
Teng, Yu-Han Gary, Berger, William T., Nesbitt, Natasha M., Kumar, Kunal, Balius, Trent E., Rizzo, Robert C., Tonge, Peter J., Ojima, Iwao, Swaminathan, Subramanyam
Published in Bioorganic & medicinal chemistry (01.09.2015)
Published in Bioorganic & medicinal chemistry (01.09.2015)
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Journal Article
A practical guide to large-scale docking
Bender, Brian J, Gahbauer, Stefan, Luttens, Andreas, Lyu, Jiankun, Webb, Chase M, Stein, Reed M, Fink, Elissa A, Balius, Trent E, Carlsson, Jens, Irwin, John J, Shoichet, Brian K
Published in Nature protocols (01.10.2021)
Published in Nature protocols (01.10.2021)
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Journal Article
Property-Unmatched Decoys in Docking Benchmarks
Stein, Reed M, Yang, Ying, Balius, Trent E, O’Meara, Matt J, Lyu, Jiankun, Young, Jennifer, Tang, Khanh, Shoichet, Brian K, Irwin, John J
Published in Journal of chemical information and modeling (22.02.2021)
Published in Journal of chemical information and modeling (22.02.2021)
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Journal Article
Testing inhomogeneous solvation theory in structure-based ligand discovery
Balius, Trent E., Fischer, Marcus, Stein, Reed M., Adler, Thomas B., Nguyen, Crystal N., Cruz, Anthony, Gilson, Michael K., Kurtzman, Tom, Shoichet, Brian K.
Published in Proceedings of the National Academy of Sciences - PNAS (15.08.2017)
Published in Proceedings of the National Academy of Sciences - PNAS (15.08.2017)
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Journal Article