Irwin, John J.

ZINC − A Free Database of Commercially Available Compounds for Virtual Screening

Irwin, J. J., & Shoichet, B. K. (2005) · Journal of Chemical Information and Modeling

Computational Drug Discovery MethodsSynthesis and Characterization of Heterocyclic Compounds

Cited by 4,058

ZINC 15 – Ligand Discovery for Everyone

Sterling, T., & Irwin, J. J. (2015) · Journal of Chemical Information and Modeling

Computational Drug Discovery MethodsBiomedical Text Mining and Ontologies

Cited by 3,224

Directory of useful decoys, enhanced (DUD-E): better ligands and decoys for better benchmarking.

Mysinger, M. M., Carchia, M., Irwin, J. J., & Shoichet, B. K. (2012) · Journal of Medicinal Chemistry

Computational Drug Discovery MethodsProtein Degradation and Inhibitors

Cited by 2,412

Relating protein pharmacology by ligand chemistry

Keiser, M. J., Roth, B. L., Armbruster, B. N., Ernsberger, P., Irwin, J. J., & Shoichet, B. K. (2007) · Nature Biotechnology

Computational Drug Discovery MethodsReceptor Mechanisms and Signaling

Cited by 2,402

Predicting new molecular targets for known drugs

Keiser, M. J., Setola, V., Irwin, J. J., Laggner, C., Abbas, A. I., Hufeisen, S. J., Jensen, N. H., Kuijer, M. B., Matos, R. C., Tran, T. B., et al. (2009) · Nature

Computational Drug Discovery MethodsReceptor Mechanisms and Signaling

Cited by 1,667

Benchmarking sets for molecular docking.

Huang, N., Shoichet, B. K., & Irwin, J. J. (2006) · Journal of Medicinal Chemistry

Computational Drug Discovery MethodsProtein Degradation and Inhibitors

Cited by 1,318

Ultra-large library docking for discovering new chemotypes

Lyu, J., Wang, S., Balius, T. E., Singh, I., Levit, A., Moroz, Y. S., O’Meara, M. J., Che, T., Algaa, E., Tolmachova, K., et al. (2019) · Nature

Computational Drug Discovery MethodsSynthesis and Characterization of Heterocyclic Compounds

Cited by 998

A practical guide to large-scale docking

Bender, B. J., Gahbauer, S., Luttens, A., Lyu, J., Webb, C. M., Stein, R. M., Fink, E. A., Balius, T. E., Carlsson, J., Irwin, J. J., et al. (2021) · Nature Protocols

Computational Drug Discovery MethodsReceptor Mechanisms and Signaling

Cited by 546

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

Tingle, B. I., Tang, K. G., Castanon, M., Gutierrez, J. J., Khurelbaatar, M., Dandarchuluun, C., Moroz, Y. S., & Irwin, J. J. (2023) · Journal of Chemical Information and Modeling

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 314

Covalent docking of large libraries for the discovery of chemical probes

London, N., Miller, R. M., Krishnan, S., Uchida, K., Irwin, J. J., Eidam, O., Gibold, L., Cimermančič, P., Bonnet, R., Shoichet, B. K., et al. (2014) · Nature Chemical Biology

Computational Drug Discovery MethodsClick Chemistry and Applications

Cited by 274

Structures of the σ2 receptor enable docking for bioactive ligand discovery

Alon, A., Lyu, J., Braz, J. M., Tummino, T. A., Craik, V., O’Meara, M. J., Webb, C. M., Radchenko, D. S., Moroz, Y. S., Huang, X.-P., et al. (2021) · Nature

Pharmacological Receptor Mechanisms and EffectsReceptor Mechanisms and Signaling

Cited by 211

Modeling the expansion of virtual screening libraries

Lyu, J., Irwin, J. J., & Shoichet, B. K. (2023) · Nature Chemical Biology

Computational Drug Discovery MethodsChemical Synthesis and Analysis

Cited by 193

Molecular Docking Screens Using Comparative Models of Proteins

Fan, H., Irwin, J. J., Webb, B. M., Klebe, G., Shoichet, B. K., & Sali, A. (2009) · Journal of Chemical Information and Modeling

Computational Drug Discovery MethodsProtein Structure and Dynamics

Cited by 135

CACHE (Critical Assessment of Computational Hit-finding Experiments): A public–private partnership benchmarking initiative to enable the development of computational methods for hit-finding

Ackloo, S., Al-awar, R., Amaro, R. E., Arrowsmith, C. H., Azevedo, H., Batey, R. A., Bengio, Y., Betz, U. A. K., Bologa, C. G., Chodera, J. D., et al. (2022) · Nature Reviews Chemistry

Computational Drug Discovery MethodsProtein Degradation and Inhibitors

Cited by 112

Discovery of new GPCR ligands to illuminate new biology

Roth, B. L., Irwin, J. J., & Shoichet, B. K. (2017) · Nature Chemical Biology

Receptor Mechanisms and SignalingComputational Drug Discovery Methods

Cited by 94

DockOpt: A Tool for Automatic Optimization of Docking Models

Knight, I., Tang, K., Mailhot, O., & Irwin, J. (2023) · Journal of Chemical Information and Modeling

Computational Drug Discovery MethodsProtein Structure and Dynamics

Cited by 6