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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 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 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
- Validity of PubChem compounds supplied by Patentscope or SureChEMBL
PubChem (pubchem ncbi nlm nih gov) [1], [2] is a major chemical data repository, aggregating chemical compound data originating from 850 different organizations As of June 2022, PubChem‘s compound database references 111,399,811 unique chemical compounds These unique compounds result from a standardized extraction process applied to 277,778,059 substances submitted by individual data
- 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
- Multi-task learning models for predicting active compounds
They selected 19 different related assays from PubChem [27] and demonstrated the superiority of their MTL-based QSAR model over random forests, gradient boosted decision tree ensembles and single-task neural nets
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