ArticleNature communications2025
Virtual library docking for cannabinoid-1 receptor agonists with reduced side effects.
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In one paragraph
Article in Nature communications, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
0numbers the graph read from it
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15citing papers in PubMed
–field-weighted citation impact
What it found
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Who cites it
15 citing papers in PubMed.
- Chemical Distance-Based Acceleration of Large Library Docking with ChemSTEP.ACS central science · 2026Article
- Modeling the Sensitivity of Large-Scale Virtual Screening to Scoring Function Accuracy, Artifacts, and Library Composition.Journal of chemical information and modeling · 2026Article
- Library Docking for Cannabinoid-2 Receptor Ligands.Journal of medicinal chemistry · 2026Article
- Discovery of a peripherally restricted αCell reports. Medicine · 2026Article
- V-SYNTHES2-the next generation tool for structure-based virtual screening of giga-scale chemical spaces.npj drug discovery · 2026Article
- Single-position ligand modifications tune CBChemical science · 2026Article
- Open-Source Molecular Docking and AI-Augmented Structure-Based Drug Design: Current Workflows, Challenges, and Opportunities.International journal of molecular sciences · 2026Review
- Library docking for Cannabinoid-2 Receptor ligands.bioRxiv : the preprint server for biology · 2026Article
- Early-Enrichment Hit Discovery via Reversible-Work c(t) Estimation in Metadynamics (CTMD).bioRxiv : the preprint server for biology · 2026Article
- Contribution of transmembrane channel-like (TMC) proteins 3, 5 and 7 to pain and itch processing.The journal of pain · 2026Article
- Article
- Cannabis Derivatives as Ingredients of Functional Foods to Combat the COVID-19 Pandemic.Foods (Basel, Switzerland) · 2025Review
- A Database for Large-Scale Docking and Experimental Results.Journal of chemical information and modeling · 2025Article
- The Need for Continuing Blinded Pose- and Activity Prediction Benchmarks.Journal of chemical information and modeling · 2025Review
- Identifying Artifacts from Large Library Docking.Journal of medicinal chemistry · 2024Article
Corrections and comments
- Update of
Authors and funding
28 authors.
Tia A Tummino *Department of Pharmaceutical Chemistry, University of California, San Francisco, San Francisco, CA, 94158, USA.ORCID http://orcid.org/0000-0001-9155-820X
Christos Iliopoulos-Tsoutsouvas *Center for Drug Discovery and Department of Pharmaceutical Sciences, Northeastern University, Boston, MA, 02115, USA.
Joao M Braz *Department of Anatomy, University of California, San Francisco, San Francisco, CA, 94158, USA.ORCID http://orcid.org/0000-0002-5792-1017
Evan S O'BrienDepartment of Molecular and Cellular Physiology, Stanford University School of Medicine, Stanford, CA, 94305, USA.ORCID http://orcid.org/0000-0002-2260-7722
Reed M SteinDepartment of Pharmaceutical Chemistry, University of California, San Francisco, San Francisco, CA, 94158, USA.
Veronica CraikDepartment of Anatomy, University of California, San Francisco, San Francisco, CA, 94158, USA.ORCID http://orcid.org/0000-0001-5463-1199
Ngan K TranCenter for Drug Discovery and Department of Pharmaceutical Sciences, Northeastern University, Boston, MA, 02115, USA.
Suthakar GanapathyCenter for Drug Discovery and Department of Pharmaceutical Sciences, Northeastern University, Boston, MA, 02115, USA.
Fangyu LiuDepartment of Pharmaceutical Chemistry, University of California, San Francisco, San Francisco, CA, 94158, USA.
Yuki ShiimuraDepartment of Molecular and Cellular Physiology, Stanford University School of Medicine, Stanford, CA, 94305, USA.ORCID http://orcid.org/0000-0002-9752-7399
Fei TongCenter for Drug Discovery and Department of Pharmaceutical Sciences, Northeastern University, Boston, MA, 02115, USA.ORCID http://orcid.org/0000-0003-2880-8135
Thanh C HoCenter for Drug Discovery and Department of Pharmaceutical Sciences, Northeastern University, Boston, MA, 02115, USA.
Dmytro S RadchenkoEnamine Ltd., 67 Winston Churchill Street, Kyiv, 02094, Ukraine.ORCID http://orcid.org/0000-0001-5444-7754
Yurii S MorozEnamine Ltd., 67 Winston Churchill Street, Kyiv, 02094, Ukraine.ORCID http://orcid.org/0000-0001-6073-002X
Sian Rodriguez RosadoDepartment of Anatomy, University of California, San Francisco, San Francisco, CA, 94158, USA.
Karnika BhardwajDepartment of Anatomy, University of California, San Francisco, San Francisco, CA, 94158, USA.
Jorge BenitezDepartment of Anatomy, University of California, San Francisco, San Francisco, CA, 94158, USA.
Yongfeng LiuNational Institute of Mental Health Psychoactive Drug Screening Program (NIMH PDSP), School of Medicine, University of North Carolina at Chapel Hill School of Medicine, Chapel Hill, NC, 27599, USA.ORCID http://orcid.org/0000-0002-8649-7892
Herthana KandasamyDomain Therapeutics North America Inc., Montréal, Québec, H4S 1Z9, Canada.
Claire NormandDomain Therapeutics North America Inc., Montréal, Québec, H4S 1Z9, Canada.
Meriem SemacheDomain Therapeutics North America Inc., Montréal, Québec, H4S 1Z9, Canada.
Laurent SabbaghDomain Therapeutics North America Inc., Montréal, Québec, H4S 1Z9, Canada.ORCID http://orcid.org/0000-0002-5097-4298
Isabella GlennDepartment of Pharmaceutical Chemistry, University of California, San Francisco, San Francisco, CA, 94158, USA.ORCID http://orcid.org/0009-0002-6443-1873
John J IrwinDepartment of Pharmaceutical Chemistry, University of California, San Francisco, San Francisco, CA, 94158, USA.ORCID http://orcid.org/0000-0002-1195-6417
Kaavya Krishna KumarDepartment of Molecular and Cellular Physiology, Stanford University School of Medicine, Stanford, CA, 94305, USA. kaavyak@stanford.edu.ORCID http://orcid.org/0000-0003-2283-4033
Alexandros MakriyannisCenter for Drug Discovery and Department of Pharmaceutical Sciences, Northeastern University, Boston, MA, 02115, USA. a.makriyannis@northeastern.edu.ORCID http://orcid.org/0000-0003-3272-3687
Allan I BasbaumDepartment of Anatomy, University of California, San Francisco, San Francisco, CA, 94158, USA. allan.basbaum@ucsf.edu.ORCID http://orcid.org/0000-0002-1710-6333
Brian K ShoichetDepartment of Pharmaceutical Chemistry, University of California, San Francisco, San Francisco, CA, 94158, USA. bshoichet@gmail.com.ORCID http://orcid.org/0000-0002-6098-7367
Funding
Project 3 - In vivo pharmacology of cannabinoid receptor probesP01DA009158 · NIDA · UNIVERSITY OF CONNECTICUT STORRS · PI Alexandros Makriyannis · 1994 to 2026
$26.0MDevelopment and Testing of New Computational Methods for Ligand Discovery and MechanismR35GM122481 · NIGMS · UNIVERSITY OF CALIFORNIA, SAN FRANCISCO · PI Brian K Shoichet · 2017 to 2026
$8.5MFrom the spinal cord to the brain: Neurology of the pain and itch neuronsR35NS097306 · NINDS · UNIVERSITY OF CALIFORNIA, SAN FRANCISCO · PI BASBAUM, ALLAN I. · 2017 to 2024
$7.2MA Web-Based Automatic Virtual Screening SystemR01GM071896 · NIGMS · UNIVERSITY OF TORONTO · PI IRWIN, JOHN J. · 2004 to 2024
$6.0MReceptors and Second Messengers for Pain and AnalgesiaP01NS053709 · NINDS · UNIVERSITY OF CALIFORNIA, SAN FRANCISCO · PI MESSING, ROBERT O. · 2007 to 2011
$5.0MNIDA NIH HHS P01 DA009158NIGMS NIH HHS R01 GM071896NIGMS NIH HHS R35 GM122481NINDS NIH HHS P01 NS053709NINDS NIH HHS R35 NS097306United States Department of Defense | Defense Advanced Research Projects Agency (DARPA) HR0011-19-2-0020
Abstract
Virtual library docking can reveal unexpected chemotypes that complement the structures of biological targets. Seeking agonists for the cannabinoid-1 receptor (CB1R), we dock 74 million tangible molecules and prioritize 46 high ranking ones for de novo synthesis and testing. Nine are active by radioligand competition, a 20% hit-rate. Structure-based optimization of one of the most potent of these (K
Indexed as
AnalgesicsCannabinoid Receptor AgonistsCannabinoidsReceptor, Cannabinoid, CB1AnimalsCryoelectron MicroscopyHumansLigandsMaleMiceMice, Inbred C57BLMolecular Docking SimulationAnalgesicsCannabinoid Receptor AgonistsCannabinoidsLigandsReceptor, Cannabinoid, CB1
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