Evidence map›Paper›PMID 36495630›Full record

ArticleEuropean journal of medicinal chemistry2023

Combining pharmacophore models derived from DNA-encoded chemical libraries with structure-based exploration to predict Tankyrase 1 inhibitors.

Alba L Montoya, Marta Glavatskikh, Brayden J Halverson, Lik Hang Yuen, Herwig Schüler, Dmitri Kireev, Raphael M Franzini

Abstract read
In one paragraph

Article in European journal of medicinal chemistry, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.

0numbers the graph read from it
0cells of the map it votes in
5citing 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

5 citing papers in PubMed.

  1. Article
  2. Article
  3. Review
  4. Article
  5. Evaluation of the Topology Space of DNA-Encoded Libraries.Journal of chemical information and modeling · 2023
    Article
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

7 authors.

Alba L MontoyaDepartment of Medicinal Chemistry, Skaggs College of Pharmacy, University of Utah, 30 S 2000 E, Salt Lake City, UT, 84112, USA. Electronic address: alba.montoya@pharm.utah.edu.
Marta GlavatskikhCenter for Integrative Chemical Biology and Drug Discovery, UNC Eshelman School of Pharmacy, 301 Pharmacy Lane, University of North Carolina, Chapel Hill, NC, 27599, USA. Electronic address: mglv@email.unc.edu.
Brayden J HalversonDepartment of Medicinal Chemistry, Skaggs College of Pharmacy, University of Utah, 30 S 2000 E, Salt Lake City, UT, 84112, USA. Electronic address: brayden.halverson@pharm.utah.edu.
Lik Hang YuenDepartment of Medicinal Chemistry, Skaggs College of Pharmacy, University of Utah, 30 S 2000 E, Salt Lake City, UT, 84112, USA.
Herwig SchülerCenter for Molecular Protein Science, Department of Chemistry, Lund University, 22100, Lund, Sweden. Electronic address: herwig.schuler@biochemistry.lu.se.
Dmitri KireevDepartment of Chemistry, 36 Schlundt Hall, University of Missouri, Columbia, MO, 65211, USA. Electronic address: dmitri.kireev@missouri.edu.
Raphael M FranziniDepartment of Medicinal Chemistry, Skaggs College of Pharmacy, University of Utah, 30 S 2000 E, Salt Lake City, UT, 84112, USA; Huntsman Cancer Institute, University of Utah, 2000 Circle of Hope Dr., Salt Lake City, UT, 84112, USA. Electronic address: raphael.franzini@utah.edu.

Funding

UTAH REGIONAL CANCER CENTERP30CA042014 · NCI · UTAH STATE HIGHER EDUCATION SYSTEM--UNIVERSITY OF UTAH · PI Jared P Rutter · 1986 to 2026
$72.6M
Structural Biology CoreU54AG065181 · NIA · INDIANA UNIVERSITY INDIANAPOLIS · PI Kun Huang · 2019 to 2026
$61.3M
Tools to Study Electrophilic Stress and Develop Covalent DrugsR35GM138335 · NIGMS · UNIVERSITY OF UTAH · PI FRANZINI, RAPHAEL M. · 2020 to 2024
$1.5M
Computational and experimental insights into the structure and dynamics of heterochromatinR01GM132299 · NIGMS · UNIV OF NORTH CAROLINA CHAPEL HILL · PI HATHAWAY, NATHANIEL A., KIREEV, DMITRI · 2020 to 2023
$1.2M
NCI NIH HHS P30 CA042014NIA NIH HHS U54 AG065181NIGMS NIH HHS R01 GM132299NIGMS NIH HHS R35 GM138335
6 · The paper itself

Abstract

DNA-encoded chemical libraries (DECLs) interrogate the interactions of a target of interest with vast numbers of molecules. DECLs hence provide abundant information about the chemical ligand space for therapeutic targets, and there is considerable interest in methods for exploiting DECL screening data to predict novel ligands. Here we introduce one such approach and demonstrate its feasibility using the cancer-related poly-(ADP-ribose)transferase tankyrase 1 (TNKS1) as a model target. First, DECL affinity selections resulted in structurally diverse TNKS1 inhibitors with high potency including compound 2 with an IC

Indexed as

Small Molecule LibrariesTankyrasesDNALigandsPharmacophoreReproducibility of ResultsDNALigandsSmall Molecule LibrariesTankyrasesComputer-assisted drug discoveryDNA-encoded chemical librariesHit-to-lead developmentPharmacophoresTNKS1 inhibitorsVirtual screening

Identifiers

PMID36495630
PMCPMC9805525

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Registered trials

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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.