Drug Databases
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This document discusses several databases available for chemical information and drug research. It lists the intended learning objectives as being able to identify different relevant databases and explain their uses. The main databases covered are PubChem, DrugBank, ZINC, ChEMBL, Chemspider, and KEGG DRUG. PubChem is described as the world's largest freely accessible collection of chemical information. DrugBank contains detailed drug and target information. ChEMBL is a manually curated database of bioactive molecules. ZINC provides over 230 million commercially available compounds for virtual screening.
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Mass spectrometry analyses at the US-EPA, especially non-targeted analysis studies, are highly dependent on the cheminformatics efforts which have been underway within the agency for almost a decade. These research efforts have resulted in a rich data infrastructure based on the DSSTox database, data integration approaches based on a structure standardization approach to produce “MS-ready” structures, and a number of supporting data types to facilitate ranking of non-targeted analysis candidates. This presentation will provide an overview of all tools in development and the integrated nature of the applications based on the underlying chemistry data. This includes the development of the underlying chemistry database of >1.2 million chemical substances (DSSTox), approaches to structure standardization to facilitate structure-substance mapping, development of a spectral database of >150,000 spectra for >25,000 chemicals, a database of >3000 analytical methods, prediction models for LCMS amenability, and an application for the profiling of toxicity hazards for batches of chemical substances. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.Library resources for clinical faculty
The document provides information about library resources available to clinical affiliates of Nova Southeastern University's Health Professions Division (NSU-HPD). It summarizes key online resources including ebooks, databases, and mobile apps that provide medical information. Clinical affiliates can access these resources through the HPD Library website and must authenticate or login to access full-text articles and apps. It highlights resources for evidence-based clinical decision making, drug information, board preparation, and publishing support that are available both online and through mobile apps.
Extending the "Web of Drug Identity" with knowledge extracted from United Sta...
Report on Linked Structured Product Labels (LinkedSPLs) and a study evaluating three different approaches to mapping active ingredients coded in Structured Product Labels to DrugBank.
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The document provides information about library resources available to clinical affiliates through the NSU-HPD Library. It summarizes resources like the library catalog, databases, ebooks, and mobile apps that provide access to medical references and clinical decision support tools. Clinical affiliates can search the catalog, use databases like PubMed, ClinicalKey and AccessMedicine to find full-text articles, or download medical ebooks and mobile apps for drug references, board review, and clinical decision-making. The library staff can assist with access or finding full-text if articles are not available electronically.
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Precompetitive preclinical ADME/tox data and set it free on the web to facili...
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PubChem: a public chemical information resource for big data chemistry
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- 1. DATABASE FOR CHEMICAL INFORMATION M. Kazim Zargaham
- 2. INTENDED LEARNING OBJECTIVES By the end of the theme, learner would be able to: Cognitive: • List different databases available for drugs, chemical information and research. • Explain the use of selected databases related to drugs, chemical information and research. Psychomotor: • Demonstrate the use of selected databases related to drugs, chemical information and research • Download and save the information available on selected databases related to drugs, chemical information and research.
- 3. DATABASE • A collection of logically related information organized so that it can be easily accessible, managed, and updated.
- 4. DATABASE FOR CHEMICAL INFORMATION • PubChem • DrugBank • ZINC • ChEMBL • Chemspider • KEGG DRUG Database Reference: https://www.click2drug.org/index.php#Databases
- 5. WHAT IS PUBCHEM? • PubChem is the world's largest collection of freely accessible chemical information. • Search chemicals by name, molecular formula, structure, and other identifiers. • Find chemical and physical properties, biological activities, safety and toxicity information, patents, literature citations and more.
- 6. DRUGBANK • DrugBank Online is a comprehensive, free-to-access (with the latest update, it requires subscription now), online database containing information on drugs and drug targets. • As both a bioinformatics and a cheminformatics resource, we combine detailed drug (i.e. chemical, pharmacological and pharmaceutical) data with comprehensive drug target (i.e. sequence, structure, and pathway) information. • DrugBank Online is widely used by the drug industry, medicinal chemists, pharmacists, physicians, students and the general public. Because of its broad scope, comprehensive referencing, and detailed data descriptions, DrugBank is enabling major advancements across the data-driven medicine industry.
- 7. CHEMBL • ChEMBL is a manually curated database of bioactive molecules with drug-like properties. It brings together chemical, bioactivity and genomic data to aid the translation of genomic information into effective new drugs.
- 8. ZINC15 • A free database of commercially-available compounds for virtual screening. • ZINC contains over 230 million purchasable compounds in ready-to-dock, 3D formats. • ZINC also contains over 750 million purchasable compounds you can search for analogs in under a minute.