ZINC 15 – Ligand Discovery for Everyone

por Sterling, Teague, Irwin, John J.
Publicado 2015

Large-Scale Docking in the Cloud

por Tingle, Benjamin I., Irwin, John J.
Publicado 2023

The Chemical Basis of Pharmacology

por Keiser, Michael J., Irwin, John J., Shoichet, Brian K.
Publicado 2010

Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking

por Mysinger, Michael M., Carchia, Michael, Irwin, John. J., Shoichet, Brian K.
Publicado 2012

Quantifying Biogenic Bias in Screening Libraries

por Hert, Jérôme, Irwin, John J., Laggner, Christian, Keiser, Michael J., Shoichet, Brian K.
Publicado 2009

ZINC: A Free Tool to Discover Chemistry for Biology

por Irwin, John J., Sterling, Teague, Mysinger, Michael M., Bolstad, Erin S., Coleman, Ryan G.
Publicado 2012

Ligand Pose and Orientational Sampling in Molecular Docking

por Coleman, Ryan G., Carchia, Michael, Sterling, Teague, Irwin, John J., Shoichet, Brian K.
Publicado 2013

Predicted Biological Activity of Purchasable Chemical Space

por Irwin, John J., Gaskins, Garrett, Sterling, Teague, Mysinger, Michael M., Keiser, Michael J.
Publicado 2017

Structure-Based Discovery of A(2A) Adenosine Receptor Ligands

por Carlsson, Jens, Yoo, Lena, Gao, Zhan-Guo, Irwin, John J., Shoichet, Brian K., Jacobson, Kenneth A.
Publicado 2010

Identification of Novel Smoothened Ligands Using Structure-Based Docking

por Lacroix, Celine, Fish, Inbar, Torosyan, Hayarpi, Parathaman, Pranavan, Irwin, John J., Shoichet, Brian K., Angers, Stephane
Publicado 2016

Automated Docking Screens: A Feasibility Study

por Irwin, John J., Shoichet, Brian K., Mysinger, Michael M., Huang, Niu, Colizzi, Francesco, Wassam, Pascal, Cao, Yiqun
Publicado 2009

Increasing Chemical Space Coverage by Combining Empirical and Computational Fragment Screens

por Barelier, Sarah, Eidam, Oliv, Fish, Inbar, Hollander, Johan, Figaroa, Francis, Nachane, Ruta, Irwin, John J., Shoichet, Brian K., Siegal, Gregg
Publicado 2014

ZINC-22—A Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery

por Tingle, Benjamin I., Tang, Khanh G., Castanon, Mar, Gutierrez, John J., Khurelbaatar, Munkhzul, Dandarchuluun, Chinzorig, Moroz, Yurii S., Irwin, John J.
Publicado 2023

Ligand Discovery from a Dopamine D(3) Receptor Homology Model and Crystal Structure

por Carlsson, Jens, Coleman, Ryan G., Setola, Vincent, Irwin, John J., Fan, Hao, Schlessinger, Avner, Sali, Andrej, Roth, Bryan L., Shoichet, Brian K.
Publicado 2011

Covalent Docking of Large Libraries for the Discovery of Chemical Probes

por 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
Publicado 2014

Complementarity Between a Docking and a High-Throughput Screen in Discovering New Cruzain Inhibitors

por Ferreira, Rafaela S., Simeonov, Anton, Jadhav, Ajit, Eidam, Oliv, Mott, Bryan T., Keiser, Michael J., McKerrow, James H., Maloney, David J., Irwin, John J., Shoichet, Brian K.
Publicado 2010

Docking for molecules that bind in a symmetric stack with SymDOCK

por Smith, Matthew S., Knight, Ian S., Kormos, Rian C., Pepe, Joseph G., Kunach, Peter, Diamond, Marc I., Shahmoradian, Sarah H., Irwin, John J., DeGrado, William F., Shoichet, Brian K.
Publicado 2023

Chemical Informatics and Target Identification in a Zebrafish Phenotypic Screen

por Laggner, Christian, Kokel, David, Setola, Vincent, Tolia, Alexandra, Lin, Henry, Irwin, John J., Keiser, Michael J., Cheung, Chung Yan J., Minor, Daniel L., Roth, Bryan L., Peterson, Randall T., Shoichet, Brian K.
Publicado 2011

Structure-based discovery of CFTR potentiators and inhibitors

por Liu, Fangyu, Kaplan, Anat Levit, Levring, Jesper, Einsiedel, Jürgen, Tiedt, Stephanie, Distler, Katharina, Omattage, Natalie S., Kondratov, Ivan S., Moroz, Yurii S., Pietz, Harlan L., Irwin, John J., Gmeiner, Peter, Shoichet, Brian K., Chen, Jue
Publicado 2023

Ultra-large library docking for discovering new chemotypes

por 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.
Publicado 2019