Design-rules for stapled peptides with in vivo activity and their application to Mdm2/X antagonists von Chandramohan, Arun, Josien, Hubert, Yuen, Tsz Ying, Duggal, Ruchia, Spiegelberg, Diana, Yan, Lin, Juang, Yu-Chi Angela, Ge, Lan, Aronica, Pietro G., Kaan, Hung Yi Kristal, Lim, Yee Hwee, Peier, Andrea, Sherborne, Brad, Hochman, Jerome, Lin, Songnian, Biswas, Kaustav, Nestor, Marika, Verma, Chandra S., Lane, David P., Sawyer, Tomi K., Garbaccio, Robert, Henry, Brian, Kannan, Srinivasaraghavan, Brown, Christopher J., Johannes, Charles W., Partridge, Anthony W.

Volltext

Incorporation of Putative Helix-Breaking Amino Acids in the Design of Novel Stapled Peptides: Exploring Biophysical and Cellular Permeability Properties von Partridge, Anthony W, Kaan, Hung Yi Kristal, Juang, Yu-Chi, Sadruddin, Ahmad, Lim, Shuhui, Brown, Christopher J, Ng, Simon, Thean, Dawn, Ferrer, Fernando, Johannes, Charles, Yuen, Tsz Ying, Kannan, Srinivasaraghavan, Aronica, Pietro, Tan, Yaw Sing, Pradhan, Mohan R, Verma, Chandra S, Hochman, Jerome, Chen, Shiying, Wan, Hui, Ha, Sookhee, Sherborne, Brad, Lane, David P, Sawyer, Tomi K

Volltext

Rate-limited steps of human oral absorption and QSAR studies von ZHAO, Yuan H, ABRAHAM, Michael H, LE, Joelle, HERSEY, Anne, LUSCOMBE, Chris N, BECK, Gordon, SHERBORNE, Brad, COOPER, Ian

Volltext

De Novo Design of Protein Kinase Inhibitors by in Silico Identification of Hinge Region-Binding Fragments von Urich, Robert, Wishart, Grant, Kiczun, Michael, Richters, André, Tidten-Luksch, Naomi, Rauh, Daniel, Sherborne, Brad, Wyatt, Paul G, Brenk, Ruth

Volltext

Antibacterial small molecules targeting the conserved TOPRIM domain of DNA gyrase von Walker, Scott S, Labroli, Marc, Painter, Ronald E, Wiltsie, Judyann, Sherborne, Brad, Murgolo, Nicholas, Sher, Xinwei, Mann, Paul, Zuck, Paul, Garlisi, Charles G, Su, Jing, Kargman, Stacia, Xiao, Li, Scapin, Giovanna, Salowe, Scott, Devito, Kristine, Sheth, Payal, Buist, Nichole, Tan, Christopher M, Black, Todd A, Roemer, Terry

Volltext

Uncertainty Quantification in Alchemical Free Energy Methods von Bhati, Agastya P, Wan, Shunzhou, Hu, Yuan, Sherborne, Brad, Coveney, Peter V

Volltext

Toward Fast and Accurate Binding Affinity Prediction with pmemdGTI: An Efficient Implementation of GPU-Accelerated Thermodynamic Integration von Lee, Tai-Sung, Hu, Yuan, Sherborne, Brad, Guo, Zhuyan, York, Darrin M

Volltext

Selective small-molecule inhibition of an RNA structural element von Howe, John A., Wang, Hao, Fischmann, Thierry O., Balibar, Carl J., Xiao, Li, Galgoci, Andrew M., Malinverni, Juliana C., Mayhood, Todd, Villafania, Artjohn, Nahvi, Ali, Murgolo, Nicholas, Barbieri, Christopher M., Mann, Paul A., Carr, Donna, Xia, Ellen, Zuck, Paul, Riley, Dan, Painter, Ronald E., Walker, Scott S., Sherborne, Brad, de Jesus, Reynalda, Pan, Weidong, Plotkin, Michael A., Wu, Jin, Rindgen, Diane, Cummings, John, Garlisi, Charles G., Zhang, Rumin, Sheth, Payal R., Gill, Charles J., Tang, Haifeng, Roemer, Terry

Volltext

Design-Rules for Stapled Alpha-Helical Peptides with On-Target In Vivo Activity: Application to Mdm2/X dual antagonists von Chandramohan, Arun, Josien, Hubert, Yuen, Tsz Ying, Duggal, Ruchia, Spiegelberg, Diana, Yan, Lin, Angela Juang, Yu-Chi, Ge, Lan, Aronica, Pietro, Kaan, Kristal, Lim, Yee Hwee, Peier, Andrea, Sherborne, Brad, Hochman, Jerome, Lin, Songnian, Biswas, Kaustav, Henry, Brian, Nestor, Marika, Verma, Chandra S, Lane, David, Sawyer, Tomi, Garbaccio, Robert, Kannan, Srinivasaraghavan, Brown, Christopher J., Johannes, Charles W, Partridge, Anthony William

Volltext

Macrocyclic α helical peptide therapeutic modality: A perspective of learnings and challenges von Sawyer, Tomi K., Partridge, Anthony W., Kaan, Hung Yi Kristal, Juang, Yu-Chi, Lim, Shuhui, Johannes, Charles, Yuen, Tsz Ying, Verma, Chandra, Kannan, Srinivasaraghavan, Aronica, Pietro, Tan, Yaw Sing, Sherborne, Brad, Ha, Sookhee, Hochman, Jerome, Chen, Shiying, Surdi, Laura, Peier, Andrea, Sauvagnat, Berengere, Dandliker, Peter J., Brown, Christopher J., Ng, Simon, Ferrer, Fernando, Lane, David P.

Volltext

Rapid and accurate structure‐based therapeutic peptide design using GPU accelerated thermodynamic integration von Garton, Michael, Corbi‐Verge, Carles, Hu, Yuan, Nim, Satra, Tarasova, Nadya, Sherborne, Brad, Kim, Philip M.

Volltext

Free-Wilson in the 21st Century – evolution of a versatile toolkit for SAR analysis von Sherborne, Brad

Volltext

NanoClick: A High Throughput, Target-Agnostic Peptide Cell Permeability Assay von Peier, Andrea, Ge, Lan, Boyer, Nicolas, Frost, John, Duggal, Ruchia, Biswas, Kaustav, Edmondson, Scott, Hermes, Jeffrey D, Yan, Lin, Zimprich, Chad, Sadruddin, Ahmad, Kristal Kaan, Hung Yi, Chandramohan, Arun, Brown, Christopher J, Thean, Dawn, Lee, Xue Er, Yuen, Tsz Ying, Ferrer-Gago, Fernando J, Johannes, Charles W, Lane, David P, Sherborne, Brad, Corona, Cesear, Robers, Matthew B, Sawyer, Tomi K, Partridge, Anthony W

Volltext

The importance of protonation and tautomerization in relative binding affinity prediction: a comparison of AMBER TI and Schrödinger FEP von Hu, Yuan, Sherborne, Brad, Lee, Tai-Sung, Case, David A., York, Darrin M., Guo, Zhuyan

Volltext

Workflows and performances in the ranking prediction of 2016 D3R Grand Challenge 2: lessons learned from a collaborative effort von Gao, Ying-Duo, Hu, Yuan, Crespo, Alejandro, Wang, Deping, Armacost, Kira A., Fells, James I., Fradera, Xavier, Wang, Hongwu, Wang, Huijun, Sherborne, Brad, Verras, Andreas, Peng, Zhengwei

Volltext

Performance of multiple docking and refinement methods in the pose prediction D3R prospective Grand Challenge 2016 von Fradera, Xavier, Verras, Andreas, Hu, Yuan, Wang, Deping, Wang, Hongwu, Fells, James I., Armacost, Kira A., Crespo, Alejandro, Sherborne, Brad, Wang, Huijun, Peng, Zhengwei, Gao, Ying-Duo

Volltext

Inhibitor of intramembrane protease RseP blocks the sE response causing lethal accumulation of unfolded outer membrane proteins von Konovalova, Anna, Grabowicz, Marcin, Balibar, Carl J, Malinverni, Juliana C, Painter, Ronald E, Riley, Daniel, Mann, Paul A, Wang, Hao, Garlisi, Charles G, Sherborne, Brad, Rigel, Nathan W, Ricci, Dante P, Black, Todd A, Roemer, Terry, Silhavy, Thomas J, Walker, Scott S

Volltext

Mitogen-Activated Protein Kinase-Activated Protein Kinase 2 (MAPKAP-K2) as an Antiinflammatory Target: Discovery and in Vivo Activity of Selective Pyrazolo[1,5-a]pyrimidine Inhibit... von Kosugi, Tomomi, Mitchell, Dale R, Fujino, Aiko, Imai, Minoru, Kambe, Mika, Kobayashi, Shinji, Makino, Hiroaki, Matsueda, Yohei, Oue, Yasuhiro, Komatsu, Kanji, Imaizumi, Keiichiro, Sakai, Yuri, Sugiura, Satoshi, Takenouchi, Osami, Unoki, Gen, Yamakoshi, Yuko, Cunliffe, Vicky, Frearson, Julie, Gordon, Richard, Harris, C. John, Kalloo-Hosein, Heidi, Le, Joelle, Patel, Gita, Simpson, Donald J, Sherborne, Brad, Thomas, Peter S, Suzuki, Naotaka, Takimoto-Kamimura, Midori, Kataoka, Ken-ichiro

Volltext

Evaluation of human intestinal absorption data and subsequent derivation of a quantitative structure–activity relationship (QSAR) with the Abraham descriptors von Zhao, Yuan H., Le, Joelle, Abraham, Michael H., Hersey, Anne, Eddershaw, Peter J., Luscombe, Chris N., Boutina, Darko, Beck, Gordon, Sherborne, Brad, Cooper, Ian, Platts, James A.

Volltext

Inhibitor of intramembrane protease RseP blocks the σE response causing lethal accumulation of unfolded outer membrane proteins von Konovalova, Anna, Grabowicz, Marcin, Balibar, Carl J., Malinverni, Juliana C., Painter, Ronald E., Riley, Daniel, Mann, Paul A., Wang, Hao, Garlisi, Charles G., Sherborne, Brad, Rigel, Nathan W., Ricci, Dante P., Black, Todd A., Roemer, Terry, Silhavy, Thomas J., Walker, Scott S.

Volltext