Evidence map›Paper›PMID 41712624›Full record

ArticleJournal of medicinal chemistry2026

Large Library Docking for Polypharmacology.

Yujin Wu, Seth Vigneron, Joao Braz, Karthik Srinivasan, Elissa A Fink, Xi-Ping Huang, Xinyu Xu, Harald Huebner, Joseph Y Kim, Jing Wang and 13 more

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Journal of medicinal chemistry, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

0numbers the graph read from it
0cells of the map it votes in
0citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

0 citing papers in PubMed.

No citing paper in PubMed yet.

4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

23 authors.

Yujin WuDepartment of Pharmaceutical Chemistry, University of California, San Francisco, 1700 fourth St., Byers Hall Suite 508D, San Francisco, California 94158, United States.
Seth VigneronDepartment of Pharmaceutical Chemistry, University of California, San Francisco, 1700 fourth St., Byers Hall Suite 508D, San Francisco, California 94158, United States.
Joao BrazDepartment of Anatomy, University of California, San Francisco, San Francisco, California 94158, United States.
Karthik SrinivasanDepartment of Pharmaceutical Chemistry, University of California, San Francisco, 1700 fourth St., Byers Hall Suite 508D, San Francisco, California 94158, United States.ORCID 0000-0002-0457-5122
Elissa A FinkDepartment of Pharmaceutical Chemistry, University of California, San Francisco, 1700 fourth St., Byers Hall Suite 508D, San Francisco, California 94158, United States.ORCID 0000-0001-5531-1971
Xi-Ping HuangDepartment of Pharmacology, University of North Carolina at Chapel Hill, 120 Mason Farm Road, Chapel Hill, North Carolina 27599-7365, United States.
Xinyu XuDepartment of Pharmaceutical Chemistry, University of California, San Francisco, 1700 fourth St., Byers Hall Suite 508D, San Francisco, California 94158, United States.
Harald HuebnerDepartment of Chemistry and Pharmacy, Friedrich-Alexander-Universität Erlangen-Nürnberg, Erlangen 91058, Germany.ORCID 0000-0002-7892-599X
Joseph Y KimDepartment of Pharmaceutical Chemistry, University of California, San Francisco, 1700 fourth St., Byers Hall Suite 508D, San Francisco, California 94158, United States.ORCID 0000-0002-6816-5958
Jing WangDepartment of Pharmacology, University of North Carolina at Chapel Hill, 120 Mason Farm Road, Chapel Hill, North Carolina 27599-7365, United States.
Tara PfeifferDepartment of Chemistry and Pharmacy, Friedrich-Alexander-Universität Erlangen-Nürnberg, Erlangen 91058, Germany.ORCID 0000-0003-1701-0996
Kensuke SakamotoDepartment of Pharmacology, University of North Carolina at Chapel Hill, 120 Mason Farm Road, Chapel Hill, North Carolina 27599-7365, United States.ORCID 0000-0003-4488-1244
Dmytro S RadchenkoEnamine Ltd., Kyiv 02094, Ukraine.ORCID 0000-0001-5444-7754
Ramona M RodriguizDepartments of Psychiatry and Behavioral Sciences, Neurobiology, and Cell Biology, Duke University Medical Center, Durham, North Carolina 27710, United States.
Yurii S MorozEnamine Ltd., Kyiv 02094, Ukraine.ORCID 0000-0001-6073-002X
John J IrwinDepartment of Pharmaceutical Chemistry, University of California, San Francisco, 1700 fourth St., Byers Hall Suite 508D, San Francisco, California 94158, United States.
Peter GmeinerDepartment of Chemistry and Pharmacy, Friedrich-Alexander-Universität Erlangen-Nürnberg, Erlangen 91058, Germany.ORCID 0000-0002-4127-197X
Christian BillesboelleDepartment of Pharmaceutical Chemistry, University of California, San Francisco, 1700 fourth St., Byers Hall Suite 508D, San Francisco, California 94158, United States.
Bryan L RothDepartment of Pharmacology, University of North Carolina at Chapel Hill, 120 Mason Farm Road, Chapel Hill, North Carolina 27599-7365, United States.ORCID 0000-0002-0561-6520
Allan I BasbaumDepartment of Anatomy, University of California, San Francisco, San Francisco, California 94158, United States.
Aashish ManglikDepartment of Anesthesia and Perioperative Care, University of California, San Francisco, San Francisco, California 94158, United States.
William C WetselDepartments of Psychiatry and Behavioral Sciences, Neurobiology, and Cell Biology, Duke University Medical Center, Durham, North Carolina 27710, United States.
Brian K ShoichetDepartment of Pharmaceutical Chemistry, University of California, San Francisco, 1700 fourth St., Byers Hall Suite 508D, San Francisco, California 94158, United States.ORCID 0000-0002-6098-7367

Funding

Development and Testing of New Computational Methods for Ligand Discovery and MechanismR35GM122481 · NIGMS · UNIVERSITY OF CALIFORNIA, SAN FRANCISCO · PI Brian K Shoichet · 2017 to 2026
$8.5M
Research Training in Chemistry and Chemical BiologyT32GM145460 · NIGMS · UNIVERSITY OF CALIFORNIA, SAN FRANCISCO · PI Jason E Gestwicki · 2022 to 2026
$3.1M
NIGMS NIH HHS R35 GM122481NIGMS NIH HHS T32 GM145460
6 · The paper itself

Abstract

Polypharmacological molecules are attractive for complex illnesses. Here, we explored large library docking for joint activity against target pairs. Retrospectively, as libraries grew, so too did the number of likely dual-activity molecules. In prospective docking of a 900-million molecule library against three target pairs (α

Indexed as

AnalgesicsMolecular Docking SimulationPolypharmacologySmall Molecule LibrariesAnimalsAntidepressive AgentsHumansMiceReceptor, Serotonin, 5-HT2AStructure-Activity RelationshipAnalgesicsAntidepressive AgentsReceptor, Serotonin, 5-HT2ASmall Molecule Libraries

Identifiers

PMID41712624
PMCPMC12990039

What OpenQuestion holds

Textmetadata
LicenceCC BY-NC-ND
Read underepoch 390

Registered trials

None linked

Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.