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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 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
- 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
- Transformer-based models for chemical SMILES representation: A . . .
Pre-trained chemical language models (CLMs) have attracted increasing attention within the domains of cheminformatics and bioinformatics, inspired by …
- 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…
- 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
- 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…
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