- 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)
- Molecular fingerprint similarity search in virtual screening
PubChem fingerprint [12]: this fingerprint, with 881 structural keys covers a wide range of different substructures and features It is the fingerprint used by PubChem for similarity searching and neighboring Other than PubChem’s own code, it is also implemented in ChemFP [13] (although deemed “experimental”) and in CDK [14], [15]
- Scikit-fingerprints: Easy and efficient computation of molecular . . .
PubChem fingerprint clearly benefits from parallelism, with time clearly decreasing when using more cores This behavior is typical for more computationally heavy fingerprints, like substructure-based ones, which have to check numerous SMARTS patterns for each molecule In particular, as visible in Fig 3, this gain appears for many data sizes
- PubChem: Integrated Platform of Small Molecules and Biological . . .
PubChem is an open repository for experimental data identifying the biological activities of small molecules PubChem contents include more than: 1000 bioassays, 28 million bioassay test outcomes, 40 million substance contributed descriptions, and 19 million unique compound structures contributed from over 70 depositing organizations
- PubChem: Integrated Platform of Small Molecules and Biological . . .
PubChem is an open repository for experimental data identifying the biological activities of small molecules PubChem contents include more than: 1000 bioassays, 28 million bioassay test outcomes, 40 million substance contributed descriptions, and 19 million unique compound structures contributed from over 70 depositing organizations
- Exploring the mechanism of PPCPs on human metabolic diseases based on . . .
The DAVID database was then utilized to perform GO and KEGG enrichment analysis on the core targets Finally, we used the PubChem database, AlphaFold 3, PyMOL, and AutoDock Vina to conduct molecular docking studies, which allowed us to explore the intermolecular interactions between PPCPs and core target proteins
- Hexafluoropropylene oxide-dimer acid (HFPO-DA or GenX . . . - ScienceDirect
Hexafluoropropylene oxide dimer acid (HFPO-DA) is a perfluoroalkyl ether carboxylic acid (PFECA) that is used as a polymerization aid in the manufacturing of high performance fluoropolymers following the phase out of PFOA (Beekman et al 2016)
- PubChem Protein, Gene, Pathway, and Taxonomy Data . . . - ScienceDirect
PubChem (https: pubchem ncbi nlm nih gov) is a public chemical database at the U S National Institutes of Health Visited by millions of users every month, it plays a role as a key chemical information resource for biomedical research communities
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