Chemical Motifs Associated with FAERS-Derived Severe Cutaneous Adverse Reaction Disproportionality Signals: An Interpretable Pharmacovigilance-Driven Cheminformatics Study. [PDF]
Int J Mol SciUesawa Y, Inden K, Asada M.
europepmc +1 more source
The Computational Revolution in Natural Product Research: A Data-Driven Roadmap for Next-Generation Drug Development. [PDF]
Biology (Basel)Ang MY, Choo SW.
europepmc +1 more source
Editorial Board Members' Collection Series: QSAR and Computational Approaches to Drug Discovery. [PDF]
Int J Mol SciTorrens F, de Julián-Ortiz JV.
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Structural characteristics and evolutionary trajectories of knowledge recombination in the field of AI-driven drug discovery. [PDF]
Sci RepXiao J, Li T, Luan Y, Chen X.
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QSAR and scaffold-based optimization of HMGR inhibitors using cheminformatics and machine learning. [PDF]
Front BioinformAntony P, Baby B, Vijayan R.
europepmc +1 more source
Semantic Similarity in Cheminformatics
, 2020 João D. Ferreira, Francisco M. Couto
openaire +2 more sources
PFASGroups: An Open-Source Framework for Automated Identification, Structural Classification, and Prioritization of Per- and Polyfluoroalkyl Substances. [PDF]
J Chem Inf ModelMiaz LT, Cousins IT, Rahu I.
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Physics-based molecular fingerprints from spectral graph theory provide efficient geometry-aware measures of chemical similarity. [PDF]
Chem SciToney JW +3 more
europepmc +1 more source
Fast intermolecular interaction energy calculation with the OPLS-AA force field. [PDF]
J CheminformDaniel M +4 more
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