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 …
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 …
PubChem BioAssay: A Decade’s Development toward Open High …
Jul 1, 2017 · 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), …
PubChem Protein, Gene, Pathway, and Taxonomy Data
Jun 15, 2022 · PubChem provides a large corpus of chemical information, collected from hundreds of data sources (824 sources, as of November 23, 2021) …
Potentially active compounds that improve PAD through …
Dec 1, 2023 · Peripheral arterial disease (PAD) has been historically neglected, which has resulted in a lack of effective drugs in clinical practice. However, with…
Getting the SMILES right: identifying inconsistent chemical …
Apr 3, 2023 · In the PubChem terminology, a substance is a chemical sample description provided by a single source and a compound is a normalized chemical structure …
Molecular fingerprint similarity search in virtual screening
Jan 1, 2015 · 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 …
Scikit-fingerprints: Easy and efficient computation of molecular ...
Dec 1, 2024 · In this work, we present scikit-fingerprints, a Python package for computation of molecular fingerprints for applications in chemoinformatics. Our lib…
Tetracyclines, the old and the new: A narrative review
Mar 1, 2025 · Tetracyclines have remained a cornerstone of antimicrobial therapy for over seven decades, demonstrating broad-spectrum activity against a wide range …
PubChem as a public resource for drug discovery - ScienceDirect
Dec 1, 2010 · PubChem is a public repository of small molecules and their biological properties. Currently, it contains more than 25 million unique chemical structu…