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rdkit one component reaction node (KNIME GmbH)

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KNIME GmbH rdkit one component reaction node
Rdkit One Component Reaction Node, supplied by KNIME GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/rdkit+node/rdkit+one+component+reaction+node/pm40665077-62-20-9
Average 90 stars, based on 1 article reviews

rdkit one component reaction node - by Bioz Stars, 2026-11

90/100 stars

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Generated:

Article Title: DeTox: an <i>In-Silico</i> Alternative to Animal Testing for Predicting Developmental Toxicity Potential
Article Snippet: .. Calculation of Molecular Fingerprints We used the RDKit node in KNIME to calculate Extended-Connectivity Fingerprints, with a diameter 4 (ECFP4) with 2,048 bits70 and Molecular ACCess System (MACCS) Fingerprints.71 Chemical Space Analysis Our dataset comprised toxic and nontoxic compounds as defined by testing for the overall developmental toxicity collected from the FDA72, TERIS40, and selected articles.54,61 The 142 compounds were investigated by plotting a similarity map generated using OSIRIS DataWarrior Software v.05.02.01.73 The similarity map utilizes a Rubberbanding Forcefield approach, which translates similarity (vertices) between compounds (nodes). ..

Software:

Construct:

Article Title: In Silico Drug Repurposing Uncovered the Antiviral Potential of the Antiparasitic Drug Oxibendazole Against the Chikungunya Virus
Article Snippet: .. The 3D structure of the decoys was constructed using the RDKit node available in the Knime 3.4 program. .. Further prediction of protonation states and structural optimization steps were carried out as described for the preparation of the DrugBank libraries, with a few modifications.

other:

Article Title: A survey on computational taste predictors
Article Snippet: Four different binary fingerprints were calculated with RDKit node in KNIME: Morgan fingerprint, Atom pair fingerprints, Torsion fingerprint, and Morgan Feat fingerprints.

Article Title: Identification of potential biological targets of oxindole scaffolds via in silico repositioning strategies
Article Snippet: The RDKit node available in KNIME was firstly used to convert all molecules in the filtered similarity results into their canonical SMILES strings.

Modification:

Article Title: Aminopyrimidine Derivatives as Multiflavivirus Antiviral Compounds Identified from a Consensus Virtual Screening Approach.
Article Snippet: Around three billion people are at risk of infection by the dengue virus (DENV) and potentially other flaviviruses.. Worldwide outbreaks of DENV, Zika virus (ZIKV), and yellow fever virus (YFV), the lack of antiviral drugs, and limitations on vaccine usage emphasize the need for novel antiviral research.. Here, we propose a consensus virtual screening approach to discover potential protease inhibitors (NS3pro) against different flavivirus.