rdkit implementation (KNIME GmbH)
90
Structured Review
KNIME GmbH
rdkit implementation
Rdkit Implementation, 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/rdkit+toolkit/pmc04068864-38-15-27
Average 90 stars, based on 1 article reviews
Rdkit Implementation, 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/rdkit+toolkit/pmc04068864-38-15-27
Average 90 stars, based on 1 article reviews
rdkit implementation - by Bioz Stars,
2026-09
90/100 stars
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other:Article Title: CardioDPi: An explainable deep-learning model for identifying cardiotoxic chemicals targeting hERG, Cav1.2, and Nav1.5 channels. Article Snippet: • Cardiotoxicity of chemical materials pose to public health and the Article Title: Chemical Multiverse: An Expanded View of Chemical Space Article Snippet: Figure A2–E2 (middle of the figure, in orange) shows the visual representation of the chemical space using a different set of chemical descriptors: SlogP, TPSA, MW, Rotatable bonds, NumHBD, NumHBA, NumStereocenters, FractionCSP3, that were calculated with the Article Title: Identification of druggable binding sites and small molecules as modulators of TMC1 Article Snippet: After virtual screening through both libraries, Morgan fingerprint similarity factors were determined for all molecules with the RDKit module of the Article Title: Isometric Stratified Ensembles: A Partial and Incremental Adaptive Applicability Domain and Consensus-Based Classification Strategy for Highly Imbalanced Data Sets with Application to Colloidal Aggregation. Article Snippet: Partial and incremental stratification analysis of a quantitative structure-interference relationship (QSIR) is a novel strategy intended to categorize classification provided by machine learning techniques.. It is based on a 2D mapping of classification statistics onto two categorical axes: the degree of consensus and level of applicability domain.. An internal cross-validation set allows to determine the statistical performance of the ensemble at every 2D map stratum and hence to define isometric local performance regions with the aim of better hit ranking and selection. Article Title: Identification of druggable binding sites and small molecules as modulators of TMC1 Article Snippet: Following virtual screening, Morgan fingerprint similarity factors were determined for all molecules using the RDKit module within the Generated:Article Title: Discovery of SARS-CoV-2 Nsp14-Methyltransferase (MTase) Inhibitors by Harnessing Scaffold-Centric Exploration of the Ultra Large Chemical Space Article Snippet: The global impact of SARS-CoV-2 underscores the need for antiviral treatments beyond vaccines.. This study targets Nsp14-MTase, a viral protein essential for replication.. Initial quantitative high-throughput screening (qHTS) of ∼15,000 compounds from the selected NCATS in-house libraries identified 135 active hit molecules, reflecting a hit-rate of 1.04%. Article Title: Candidate Therapeutics by Screening for Multitargeting Ligands: Combining the CB2 Receptor With CB1, PPARγ and 5-HT4 Receptors Article Snippet: .. The “Atom-pair” fingerprints for the active molecules were generated using Drug discovery:Article Title: Molecular design aided by random forests and synthesis of potent trypanocidal agents as cruzain inhibitors for Chagas disease treatment. Article Snippet: 1Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, São Paulo, Brazil 2Grupo de Química Medicinal, Instituto de Química de São Carlos, Universidade de São Paulo, São Carlos/SP, Brazil 3LAQV-REQUIMTE, Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade do Porto, Porto, Portugal 4School of Pharmacy and Centre for Biomolecular Sciences, University of Nottingham, Nottingham, UK 5Centro de Robótica de São Carlos, EESC-ICMC, Universidade de São Paulo, São Paulo, Brazil |