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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 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
- 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
- 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
- Validity of PubChem compounds supplied by Patentscope or SureChEMBL
1 Introduction 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
- 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
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