Dataset Information

PUG-SOAP and PUG-REST: web services for programmatic access to chemical information in PubChem.

ABSTRACT: PubChem (http://pubchem.ncbi.nlm.nih.gov) is a public repository for information on chemical substances and their biological activities, developed and maintained by the US National Institutes of Health (NIH). PubChem contains more than 180 million depositor-provided chemical substance descriptions, 60 million unique chemical structures and 225 million bioactivity assay results, covering more than 9000 unique protein target sequences. As an information resource for the chemical biology research community, it routinely receives more than 1 million requests per day from an estimated more than 1 million unique users per month. Programmatic access to this vast amount of data is provided by several different systems, including the US National Center for Biotechnology Information (NCBI)'s Entrez Utilities (E-Utilities or E-Utils) and the PubChem Power User Gateway (PUG)-a common gateway interface (CGI) that exchanges data through eXtended Markup Language (XML). Further simplifying programmatic access, PubChem provides two additional general purpose web services: PUG-SOAP, which uses the simple object access protocol (SOAP) and PUG-REST, which is a Representational State Transfer (REST)-style interface. These interfaces can be harnessed in combination to access the data contained in PubChem, which is integrated with the more than thirty databases available within the NCBI Entrez system.

SUBMITTER: Kim S

PROVIDER: S-EPMC4489244 | biostudies-literature | 2015 Jul

REPOSITORIES: biostudies-literature

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PUG-SOAP and PUG-REST: web services for programmatic access to chemical information in PubChem.

Kim Sunghwan S Thiessen Paul A PA Bolton Evan E EE Bryant Stephen H SH

Nucleic acids research 20150430 W1

PubChem (http://pubchem.ncbi.nlm.nih.gov) is a public repository for information on chemical substances and their biological activities, developed and maintained by the US National Institutes of Health (NIH). PubChem contains more than 180 million depositor-provided chemical substance descriptions, 60 million unique chemical structures and 225 million bioactivity assay results, covering more than 9000 unique protein target sequences. As an information resource for the chemical biology research c ...[more]

PMID: 25934803

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Project description:PubChem (https://pubchem.ncbi.nlm.nih.gov) is a public chemical database that serves scientific communities as well as the general public. This database collects chemical information from hundreds of data sources and organizes them into multiple data collections, including Substance, Compound, BioAssay, Protein, Gene, Pathway, and Patent. These collections are interlinked with each other, allowing users to discover related records in the various collections (e.g., drugs targeting a protein or genes modulated by a chemical). PubChem can be searched by keyword (e.g., a chemical, protein, or gene name) as well as by chemical structure. The input structure can be provided using popular line notations or drawn with the PubChem Sketcher. PubChem supports various types of structure searches, including identity search, 2-D and 3-D similarity searches, and substructure and superstructure searches. Results from multiple searches can be combined using Boolean operators (i.e., AND, OR, and NOT) to formulate complex queries. PubChem allows the user to quickly retrieve a list of records annotated with a particular classification or ontological term. This paper provides step-by-step instructions on how to explore PubChem data with examples of commonly requested tasks. © 2021. This article is a U.S. Government work and is in the public domain in the USA. Current Protocols published by Wiley Periodicals LLC. Basic Protocol 1: Finding genes and proteins that interact with a given compound Basic Protocol 2: Finding drug-like compounds similar to a query compound through a two-dimensional (2-D) similarity search Basic Protocol 3: Finding compounds similar to a query compound through a three-dimensional (3-D) similarity search Support Protocol: Computing similarity scores between compounds Basic Protocol 4: Getting the bioactivity data for the hit compounds from substructure search Basic Protocol 5: Finding drugs that target a particular gene Basic Protocol 6: Getting bioactivity data of all chemicals tested against a protein. Basic Protocol 7: Finding compounds annotated with classifications or ontological terms Basic Protocol 8: Finding stereoisomers and isotopomers of a compound through identity search.

Project description:BACKGROUND:PubChem is a chemical information repository, consisting of three primary databases: Substance, Compound, and BioAssay. When individual data contributors submit chemical substance descriptions to Substance, the unique chemical structures are extracted and stored into Compound through an automated process called structure standardization. The present study describes the PubChem standardization approaches and analyzes them for their success rates, reasons that cause structures to be rejected, and modifications applied to structures during the standardization process. Furthermore, the PubChem standardization is compared to the structure normalization of the IUPAC International Chemical Identifier (InChI) software, as manifested by conversion of the InChI back into a chemical structure. RESULTS:The observed rejection rate for substances processed by PubChem standardization was 0.36%, which is predominantly attributed to structures with invalid atom valences that cannot be readily corrected without additional information from contributors. Of all structures that pass standardization, 44% are modified in the process, reducing the count of unique structures from 53,574,724 in substance to 45,808,881 in compound as identified by de-aromatized canonical isomeric SMILES. Even though the processing time is very low on average (only 0.4% of structures have individual standardization time above 0.1 s), total standardization time is completely dominated by edge cases: 90% of the time to standardize all structures in PubChem substance is spent on the 2.05% of structures with the highest individual standardization time. It is worth noting that 60% of the structures obtained from PubChem structure standardization are not identical to the chemical structure resulting from the InChI (primarily due to preferences for a different tautomeric form). CONCLUSIONS:Standardization of chemical structures is complicated by the diversity of chemical information and their representations approaches. The PubChem standardization is an effective and efficient tool to account for molecular diversity and to eliminate invalid/incomplete structures. Further development will concentrate on improved tautomer consideration and an expanded stereocenter definition. Modifications are difficult to thoroughly validate, with slight changes often affecting many thousands of structures and various edge cases. The PubChem structure standardization service is accessible as a public resource ( https://pubchem.ncbi.nlm.nih.gov/standardize ), and via programmatic interfaces.

Dataset Information

PUG-SOAP and PUG-REST: web services for programmatic access to chemical information in PubChem.

Publications

PUG-SOAP and PUG-REST: web services for programmatic access to chemical information in PubChem.

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