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www.sciencedirect.com www.sciencedirect.com

Semantic knowledge improves molecular machine learning for chemical toxicity prediction

1
1. scibot 25 Jul 2026
  
  in Public
  
  RRID:SCR_014274
  
  DOI: 10.1016/j.isci.2026.116937
  
  Resource: RDKit: Open-Source Cheminformatics Software (RRID:SCR_014274)
  
  Curator: @scibot
  
  SciCrunch record: RRID:SCR_014274
  
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  RRID:SCR_014274
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sciencedirect.com/science/article/pii/S2589004226023151
Feb 2026
www.sciencedirect.com www.sciencedirect.com

Systematic cysteine scanning identifies a druggable pocket in oncogenic KRAS

1
1. scibot 12 Feb 2026
  
  in Public
  
  RRID:SCR_014274
  
  DOI: 10.1016/j.chembiol.2026.01.007
  
  Resource: RDKit: Open-Source Cheminformatics Software (RRID:SCR_014274)
  
  Curator: @scibot
  
  SciCrunch record: RRID:SCR_014274
  
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sciencedirect.com/science/article/pii/S2451945626000279
Jun 2025
elifesciences.org elifesciences.org

Exploring the repository of de novo designed bifunctional antimicrobial peptides through deep learning

1
1. scibot 11 Jun 2025
  
  in Public
  
  RDKit
  
  DOI: 10.7554/eLife.97330.2
  
  Resource: RDKit: Open-Source Cheminformatics Software (RRID:SCR_014274)
  
  Curator: @areedewitt04
  
  SciCrunch record: RRID:SCR_014274
  
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  RRID:SCR_014274
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scibot

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elifesciences.org/reviewed-preprints/97330v2
Jun 2024
www.ncbi.nlm.nih.gov www.ncbi.nlm.nih.gov

PredCoffee: A binary classification approach specifically for coffee odor

1
1. scibot 14 Jun 2024
  
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  RRID:SCR_014274
  
  DOI: 10.1016/j.isci.2024.110041
  
  Resource: RDKit: Open-Source Cheminformatics Software (RRID:SCR_014274)
  
  Curator: @scibot
  
  SciCrunch record: RRID:SCR_014274
  
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  RRID:SCR_014274
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ncbi.nlm.nih.gov/pmc/articles/PMC11167484/
Apr 2023
www.ncbi.nlm.nih.gov www.ncbi.nlm.nih.gov

Identification of core therapeutic targets for Monkeypox virus and repurposing potential of drugs against them: An in silico approach

1
1. scibot 26 Apr 2023
  
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  RRID:SCR_014274
  
  DOI: 10.1016/j.compbiomed.2023.106971
  
  Resource: RDKit: Open-Source Cheminformatics Software (RRID:SCR_014274)
  
  Curator: @scibot
  
  SciCrunch record: RRID:SCR_014274
  
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ncbi.nlm.nih.gov/pmc/articles/PMC10122558/
Mar 2023
www.nature.com www.nature.com

Elucidating the molecular mechanisms of essential oils' insecticidal action using a novel cheminformatics protocol

1
1. scibot 30 Mar 2023
  
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  RRID:SCR_014274
  
  DOI: 10.1038/s41598-023-29981-3
  
  Resource: RDKit: Open-Source Cheminformatics Software (RRID:SCR_014274)
  
  Curator: @scibot
  
  SciCrunch record: RRID:SCR_014274
  
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nature.com/articles/s41598-023-29981-3
Sep 2020
academic.oup.com academic.oup.com

Bioentity2vec: Attribute- and behavior-driven representation for predicting multi-type relationships between bioentities

1
1. scibot 13 Sep 2020
  
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  RRID:SCR_014274
  
  DOI: 10.1093/gigascience/giaa032
  
  Resource: RDKit: Open-Source Cheminformatics Software (RRID:SCR_014274)
  
  Curator: @Naa003
  
  SciCrunch record: RRID:SCR_014274
  
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  RRID:SCR_014274 RRIDCUR:Validated
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academic.oup.com/gigascience/article/9/6/giaa032/5856977
Jan 2020
www.sciencedirect.com www.sciencedirect.com

Continuous Evaluation of Ligand Protein Predictions: A Weekly Community Challenge for Drug Docking

1
1. scibot 13 Jan 2020
  
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  RRID:SCR_014274
  
  DOI: 10.1016/j.str.2019.05.012
  
  Resource: RDKit: Open-Source Cheminformatics Software (RRID:SCR_014274)
  
  Curator: @ethanbadger
  
  SciCrunch record: RRID:SCR_014274
  
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  RRID:SCR_014274 RRIDCUR:Validated
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RRID:SCR_014274

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scibot

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sciencedirect.com/science/article/pii/S0969212619301984