Accelerating Lead Optimization Away from Anti-Targets: Navigating the Structural Complexity of Promiscuous ADMET Proteins

Howook Hwang, Mee Shelley, Andrew Placzek, Kevin DeMarco, Steven Albanese, Andreas Verras, Neelu Kaila, Joshua McElwee, Sebastien Campos, Justin A. Caravella, Samantha Carreiro, Scott D. Edmondson, Kevin D. Kreutter, Sheetal Kumar, Angela V. Toms, Peter J. Tummino, Lewis Whitehead, Sung-Sau So, Daigo Inoyama, Kyle Konze, Robert Pelletier, Tianchuan Xu, Robert Abel, Richard A. Friesner, Edward B. Miller

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DOI: 10.1021/acs.jctc.6c01007
Published: 2026-10-22
Container: Journal of Chemical Theory and Computation
Publisher: American Chemical Society (ACS)
Open access: unknown

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Cite this work

BibTeX

@article{allodium:10.1021/acs.jctc.6c01007,
  title = {Accelerating Lead
Optimization Away from Anti-Targets:
Navigating the Structural Complexity of Promiscuous ADMET Proteins},
  author = {Howook Hwang and Mee Shelley and Andrew Placzek and Kevin DeMarco and Steven Albanese and Andreas Verras and Neelu Kaila and Joshua McElwee and Sebastien Campos and Justin A. Caravella and Samantha Carreiro and Scott D. Edmondson and Kevin D. Kreutter and Sheetal Kumar and Angela V. Toms and Peter J. Tummino and Lewis Whitehead and Sung-Sau So and Daigo Inoyama and Kyle Konze and Robert Pelletier and Tianchuan Xu and Robert Abel and Richard A. Friesner and Edward B. Miller},
  year = {2026},
  journal = {Journal of Chemical Theory
and Computation},
  doi = {10.1021/acs.jctc.6c01007},
  url = {https://doi.org/10.1021/acs.jctc.6c01007}
}

RIS

TY  - JOUR
TI  - Accelerating Lead
Optimization Away from Anti-Targets:
Navigating the Structural Complexity of Promiscuous ADMET Proteins
AU  - Howook Hwang
AU  - Mee Shelley
AU  - Andrew Placzek
AU  - Kevin DeMarco
AU  - Steven Albanese
AU  - Andreas Verras
AU  - Neelu Kaila
AU  - Joshua McElwee
AU  - Sebastien Campos
AU  - Justin A. Caravella
AU  - Samantha Carreiro
AU  - Scott D. Edmondson
AU  - Kevin D. Kreutter
AU  - Sheetal Kumar
AU  - Angela V. Toms
AU  - Peter J. Tummino
AU  - Lewis Whitehead
AU  - Sung-Sau So
AU  - Daigo Inoyama
AU  - Kyle Konze
AU  - Robert Pelletier
AU  - Tianchuan Xu
AU  - Robert Abel
AU  - Richard A. Friesner
AU  - Edward B. Miller
PY  - 2026
JO  - Journal of Chemical Theory
and Computation
DO  - 10.1021/acs.jctc.6c01007
UR  - https://doi.org/10.1021/acs.jctc.6c01007
ER  -

APA

Hwang, H., Shelley, M., Placzek, A., DeMarco, K., Albanese, S., Verras, A., Kaila, N., McElwee, J., Campos, S., Caravella, J. A., Carreiro, S., Edmondson, S. D., Kreutter, K. D., Kumar, S., Toms, A. V., Tummino, P. J., Whitehead, L., So, S., Inoyama, D., Konze, K., Pelletier, R., Xu, T., Abel, R., Friesner, R. A., & Miller, E. B. (2026). Accelerating Lead Optimization Away from Anti-Targets: Navigating the Structural Complexity of Promiscuous ADMET Proteins. Journal of Chemical Theory and Computation. https://doi.org/10.1021/acs.jctc.6c01007

Source records

crossref · retrieved 2026-11-10T18:04:33.842Z