PubChem (http://pubchem.ncbi.nlm.nih.gov) is a public repository for biological activity data of small molecules and RNAi reagents. The mission of PubChem is to deliver free and easy access to all deposited data, and to provide intuitive data analysis tools. The PubChem BioAssay database currently contains 500,000 descriptions of assay protocols, covering 5000 protein targets, 30,000 gene targets and providing over 130 million bioactivity outcomes. PubChem's bioassay data are integrated into the NCBI Entrez information retrieval system, thus making PubChem data searchable and accessible by Entrez queries. Also, as a repository, PubChem constantly optimizes and develops its deposition system answering many demands of both high- and low-volume depositors. The PubChem information platform allows users to search, review and download bioassay description and data. The PubChem platform also enables researchers to collect, compare and analyze biological test results through web-based and programmatic tools. In this work, we provide an update for the PubChem BioAssay resource, including information content growth, data model extension and new developments of data submission, retrieval, analysis and download tools.
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http://dx.doi.org/10.1093/nar/gkr1132 | DOI Listing |
Pharmaceuticals (Basel)
December 2024
Computational Biology Laboratory, Department of Genetic Engineering, School of Bioengineering, SRM Institute of Science and Technology, Kattankulathur, Chengalpattu 603203, Tamil Nadu, India.
Inflammation serves as a vital response to diverse harmful stimuli like infections, toxins, or tissue injuries, aiding in the elimination of pathogens and tissue repair. However, persistent inflammation can lead to chronic diseases. Peptide therapeutics have gained attention for their specificity in targeting cells, yet their development remains costly and time-consuming.
View Article and Find Full Text PDFBiomed Khim
December 2024
Chemoinformatics Group - NEQUIM, Departamento de Quimica, Instituto de Ciências Exatas, Universidade Federal de Minas Gerais (UFMG), Belo Horizonte, Brazil.
Traditional testing methods in pharmaceutical development can be time-consuming and costly, but in silico evaluation tools can offer a solution. Our in-house Active-IT system, a Ligand-Based Virtual Screening (LBVS) tool, was developed to predict the biological and pharmacological activities of small organic molecules. It includes four independent modules for generating molecular descriptors (3D-Pharma), machine learning modeling (ExCVBA), a database of bioactivity models, and a prediction module.
View Article and Find Full Text PDFJ Cheminform
November 2024
Laboratory of Molecular Epidemiology and Experimental Pathology - LR16IPT04, Institut Pasteur de Tunis, Université de Tunis El Manar, 13, Place Pasteur, 1002, Tunis, Tunisia.
Computer-aided drug discovery (CADD) is nurtured by late advances in big data analytics and Artificial Intelligence (AI) towards enhanced drug discovery (DD) outcomes. In this context, reliable datasets are of utmost importance. We herein present CidalsDB a novel web server for AI-assisted DD against infectious pathogens, namely Leishmania parasites and Coronaviruses.
View Article and Find Full Text PDFInt J Mol Sci
October 2024
Key Laboratory of Economic Plants and Biotechnology, Chinese Academy of Sciences, Kunming 650201, China.
Cyclic dipeptides (CDPs), known for their diverse biological activities, have potential therapeutic applications in mental and behavioral disorders (MBDs), particularly schizophrenia. This study explores the CDPs' therapeutic potential using bibliometric analysis, network pharmacology, molecular docking, and experimental verification, focusing on the interactions with the SIGMA1 receptor. A literature review over three decades utilizing the Web of Science Core Collection (WOSCC) was conducted to identify the emerging trends in CDPs research.
View Article and Find Full Text PDFJ Chem Inf Model
November 2024
DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Avenida Universidad 3000, Mexico City 04510, Mexico.
Natural product (NP) databases are crucial tools in computer-aided drug design (CADD). Over the past decade, there has been a worldwide effort to assemble information regarding natural products (NPs) isolated and characterized in certain geographical regions. In 2023, it was published LANaPDB, and to our knowledge, this is the first attempt to gather and standardize all the NP databases of Latin America.
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