PubChem (https://pubchem.ncbi.nlm.nih.gov) is a large chemical information resource, with more than 236 million depositor-provided substance descriptions, 96 million unique chemical structures, and 268 million bioactivity outcomes from one million assays covering around ten thousand unique protein target sequences.  This presentation provides an overview of PubChem’s data, tools, and services useful for structure-activity relationship (SAR) studies.<br/>        While most bioactivity data in PubChem are generated from high-throughput screening (HTS), PubChem also has a substantial amount of bioactivity data extracted from scientific articles and patent documents, thanks to contribution by other databases like ChEMBL, Guide to PHARMACOLOGY, and BindingDB.  In addition, through data integration with other information resources, PubChem contains a wide range of annotations, including pharmacology, toxicology, drug target, metabolism, chemical vendors, scientific articles, patents, and many others.<br/>        PubChem supports various types of chemical structure searches, including identify search, 2-D and 3-D similarity searches, substructure and superstructure searches, molecular formula search.  In addition, PubChem Target View pages provide users with easy access to the bioactivity data for a given gene/protein target.  Programmatic access to PubChem’s bioactivity data enables one to build an automated workflow that exploits this data.  In addition, through PubChemRDF, users can integrate PubChem’s data into their own in-house data on a local computing machine.<br/>

PubChem for structure-activity relationship (SAR) studies

Macromolecular Chemistry: The Second Century

[Author Benefits](https://scimeetings.acs.org/?utm_source=pubs_content_marketing&utm_medium=website&utm_campaign=0320_MCF_NPI_Launch_Spring_Homepage&ref=pubs_content_marketing)

[How to use SciMeetings](https://storage.googleapis.com/dl.morressier.com/acs/SciMeetings-ACSSpring2020-HowToGuide_M3020-Final.pdf)

[Frequently Asked Questions](https://storage.googleapis.com/dl.morressier.com/acs/SciMtng_ACSNMSp2020_FAQ_M3120_Final.pdf)

ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.