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  • PubChem - an overview | ScienceDirect Topics
    PubChem PubChem (Kim, 2016; Kim et al , 2016a; Wang et al , 2017) is a public chemical information resource, developed and maintained by the National Center for Biotechnology Information (NCBI) at the National Library of Medicine (NLM), an institute within the U S National institutes of Health (NIH) It collects chemical substance descriptions and their biological activities from more than
  • PubChem: Integrated Platform of Small Molecules and Biological . . .
    PubChem [1], an open repository for experimental data identifying the biological activities of small molecules, is a part of the Molecular Libraries and Imaging (MLI) component of the National Institutes of Health (NIH) Roadmap for Medical Research initiative [2] This program includes the Molecular Libraries Screening Center Network (MLSCN), grant-supported experimental laboratories, and a
  • PubChem Protein, Gene, Pathway, and Taxonomy Data . . . - ScienceDirect
    PubChem provides a large corpus of chemical information, collected from hundreds of data sources (824 sources, as of November 23, 2021) (https: pubchem ncbi nlm nih gov source ) While the majority of these (723 sources) deposit chemical data in the form of substance and bioassay records, some serve as annotation sources, meaning that their data are integrated by PubChem to annotate chemicals
  • PubChem BioAssay: A Decade’s Development toward Open High-Throughput . . .
    The PubChem BioAssay database was set up initially to archive the small-molecule HTS data from the National Institute of Health’s (NIH) Molecular Libraries Program (MLP), which funded a U S -wide screening center network between 2004 and 2013 targeting chemical probe development 11 It grew tremendously over the past decade in both data
  • Getting the SMILES right: identifying inconsistent chemical identities . . .
    In the PubChem terminology, a substance is a chemical sample description provided by a single source and a compound is a normalized chemical structure representation found in one or more contributed substances
  • Efficient analysis of toxicity and mechanisms of environmental . . .
    The study aims to promote network toxicology strategy to efficiently investigate the putative toxicity and underlying molecular mechanisms of environm…
  • Scikit-fingerprints: Easy and efficient computation of molecular . . .
    In this work, we present scikit-fingerprints, a Python package for computation of molecular fingerprints for applications in chemoinformatics Our lib…
  • PubChem as a public resource for drug discovery - ScienceDirect
    PubChem is a public repository of small molecules and their biological properties Currently, it contains more than 25 million unique chemical structu…
  • PubChem applications in drug discovery: a bibliometric analysis
    PubChem supports drug discovery in many aspects such as lead identification and optimization, compound–target profiling, polypharmacology studies and unknown chemical identity elucidation PubChem has also become a valuable resource for developing secondary databases, informatics tools and web services
  • Occurrence and distribution of neonicotinoids and fiproles within . . .
    Neonicotinoids are highly soluble in aqueous solution with highly variable sorptive capacity to soil and sediment Solubility in water ranges up to 4 g L with reported organic carbon normalized sorption coefficients (K oc) ranging from 56 to 4700 and octanol-water partitioning coefficients of 0 66–18 (PubChem, 2023a, PubChem, 2023b, PubChem, 2023c, PubChem, 2023d, PubChem, 2023e, PubChem





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