Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking von Mysinger, Michael M, Carchia, Michael, Irwin, John. J, Shoichet, Brian K

Volltext

ZINC 15 – Ligand Discovery for Everyone von Sterling, Teague, Irwin, John J

Volltext

Docking Screens for Novel Ligands Conferring New Biology von Irwin, John J, Shoichet, Brian K

Volltext

Modeling the expansion of virtual screening libraries von Lyu, Jiankun, Irwin, John J., Shoichet, Brian K.

Volltext

ZINC20A Free Ultralarge-Scale Chemical Database for Ligand Discovery von Irwin, John J, Tang, Khanh G, Young, Jennifer, Dandarchuluun, Chinzorig, Wong, Benjamin R, Khurelbaatar, Munkhzul, Moroz, Yurii S, Mayfield, John, Sayle, Roger A

Volltext

A practical guide to large-scale docking von 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.

Volltext

Ligand pose and orientational sampling in molecular docking von Coleman, Ryan G, Carchia, Michael, Sterling, Teague, Irwin, John J, Shoichet, Brian K

Volltext

ZINC: A Free Tool to Discover Chemistry for Biology von Irwin, John J, Sterling, Teague, Mysinger, Michael M, Bolstad, Erin S, Coleman, Ryan G

Volltext

Discovery of Lysine-Targeted eIF4E Inhibitors through Covalent Docking von Wan, Xiaobo, Yang, Tangpo, Cuesta, Adolfo, Pang, Xiaming, Balius, Trent E, Irwin, John J, Shoichet, Brian K, Taunton, Jack

Volltext

Ultra-large library docking for discovering new chemotypes von 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.

Volltext

Virtual discovery of melatonin receptor ligands to modulate circadian rhythms von Stein, Reed M., Kang, Hye Jin, McCorvy, John D., Glatfelter, Grant C., Jones, Anthony J., Che, Tao, Slocum, Samuel, Huang, Xi-Ping, Savych, Olena, Moroz, Yurii S., Stauch, Benjamin, Johansson, Linda C., Cherezov, Vadim, Kenakin, Terry, Irwin, John J., Shoichet, Brian K., Roth, Bryan L., Dubocovich, Margarita L.

Volltext

Discovery of new GPCR ligands to illuminate new biology von Roth, Bryan L, Irwin, John J, Shoichet, Brian K

Volltext

ZINC − A Free Database of Commercially Available Compounds for Virtual Screening von Irwin, John J, Shoichet, Brian K

Volltext

Benchmarking Sets for Molecular Docking von Huang, Niu, Shoichet, Brian K, Irwin, John J

Volltext

Structures of the σ2 receptor enable docking for bioactive ligand discovery von Alon, Assaf, Lyu, Jiankun, Braz, Joao M., Tummino, Tia A., Craik, Veronica, O’Meara, Matthew J., Webb, Chase M., Radchenko, Dmytro S., Moroz, Yurii S., Huang, Xi-Ping, Liu, Yongfeng, Roth, Bryan L., Irwin, John J., Basbaum, Allan I., Shoichet, Brian K., Kruse, Andrew C.

Volltext

Large-Scale Docking in the Cloud von Tingle, Benjamin I., Irwin, John J.

Volltext

ZINC-22─A Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery von Tingle, Benjamin I, Tang, Khanh G, Castanon, Mar, Gutierrez, John J, Khurelbaatar, Munkhzul, Dandarchuluun, Chinzorig, Moroz, Yurii S, Irwin, John J

Volltext

Community benchmarks for virtual screening von Irwin, John J.

Volltext

Relating protein pharmacology by ligand chemistry von Irwin, John J, Shoichet, Brian K, Keiser, Michael J, Roth, Bryan L, Armbruster, Blaine N, Ernsberger, Paul

Volltext

Covalent docking of large libraries for the discovery of chemical probes von London, Nir, Miller, Rand M, Krishnan, Shyam, Uchida, Kenji, Irwin, John J, Eidam, Oliv, Gibold, Lucie, Cimermančič, Peter, Bonnet, Richard, Shoichet, Brian K, Taunton, Jack

Volltext