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 …
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 …
Efficient analysis of toxicity and mechanisms of environmental ...
Dec 20, 2023 · The study aims to promote network toxicology strategy to efficiently investigate the putative toxicity and underlying molecular mechanisms of environm…
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…
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 similarity searching …
PubChem Protein, Gene, Pathway, and Taxonomy Data ... - ScienceDirect
Jun 15, 2022 · 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/). …
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), which funded a …
Molecular fingerprint-aided prediction of organic solute rejection in ...
Jun 1, 2024 · In this section, we vary the hyperparameters of MFs (maximum path length for the path-based fingerprint, maximum radius for the circular fingerprint, and length of the pre-defined structural …
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…
Spectral properties and stability of selected carotenoid and ...
Oct 1, 2023 · A quick, accurate, and low-cost analytical method for the assessment of bioactive leaf pigments, such as carotenoids and chlorophylls, can be benefici…