How do you reference a ChEMBL?
Table of Contents
How do you reference a ChEMBL?
References
- Mendez, D et al (2019) ChEMBL: towards direct deposition of bioassay data. Nucl.
- Santos R., A comprehensive map of molecular drug targets Nat. Rev.
- Gaulton, A et al (2017) The ChEMBL database in 2017. Nucl.
- Bento, A.P. et al. (2014) The ChEMBL bioactivity database: an update.
- Gaulton, A. et al. (
What does ChEMBL stand for?
European Molecular Biology Laboratory Laboratory
European Molecular Biology Laboratory. Laboratory. European Bioinformatics Institute. Authors. Andrew Leach, Team Leader 2016-Present; John Overington, Team Leader 2008-2015.
What is the ChEMBL database?
ChEMBL is an Open Data database containing binding, functional and ADMET information for a large number of drug-like bioactive compounds.
What is a pChEMBL value?
The pChEMBL value is currently defined as follows: −log10 (molar IC50, XC50, EC50, AC50, Ki, Kd or Potency). Having standardized the activity types, units and values, it is also then possible to identify data that are potentially erroneous and require further checking with reference to the original article.
How many molecules are in a ChEMBL database?
The generated database GDB17 enumerates 166.4 billion molecules up to 17 atoms of C, N, O, S and halogens following simple rules of chemical stability and synthetic feasibility.
How do I download data from ChEMBL?
Go to the ChEMBL Website at https://www.ebi.ac.uk/chembl/. 2. Click “Downloads” in the menu and select “ChEMBLdb 25” to go the download FTP directory.
What are ADME databases?
What is ADME Database? An online database service that specializes in pharmacokinetic information. It contains more than 130,000 data on metabolizing enzymes (mainly cytochrome P450s) and transporters involved in drug absorption, distribution, metabolism and excretion.
How do I download a SDF file from ChEMBL?
You can do this in ChEMBL using the recent web interface. On a document report card, scroll down until “Compound summary”, then click on “Associated compounds for document blablaba”. It opens a page with all the compounds. Click on SDF (button upper right) and it will download a sdf file with all the compounds.
What are ADME detailed notes?
ADME is the abbreviation for Absorption, Distribution, Metabolism and Excretion. ADME studies are designed to investigate how a chemical (e.g. a drug compound) is processed by a living organism. Toxicology tests are often a part of this process, yielding the acronym ADMET.
What is ADME PK?
The study of absorption, distribution, metabolism, excretion and pharmacokinetics (ADME/PK) has developed into a relatively mature discipline in drug discovery through the application of well-established in vitro and in vivo methodologies.
What is bioactivity data?
Bioactivity databases store chemical data in combination with biological data, thereby linking both worlds to provide valuable information for researchers.
What are the principles of ADME?
ADME is the four-letter acronym for absorption, distribution, metabolism and excretion that has described pharmacokinetics for 50 years.
How is bioactivity measured?
How is Activity Measured? The biological activity of a recombinant protein is routinely measured using a bioassay, e.g. chemotaxis or cell proliferation assay, enzyme assay, or a functional ELISA.
What are the 4 processes involved in pharmacokinetics?
Think of pharmacokinetics as a drug’s journey through the body, during which it passes through four different phases: absorption, distribution, metabolism, and excretion (ADME). The four steps are: Absorption: Describes how the drug moves from the site of administration to the site of action.
What is ADME analysis?
What are the basic principles of pharmacology?
The three most important indices in pharmacokinetics are clearance (related to the rate of elimination), apparent volume of distribution (the volume into which a drug distributes in the body) and bioavailability (the fraction of a drug absorbed into the systemic circulation).
What is DMPK in drug discovery?
Drug metabolism and pharmacokinetics (DMPK) is a core discipline in drug development that considers the biotransformation of a drug compound and other pharmacokinetic properties to assess drug safety.
Where does ChEMBL get its data from?
ChEMBL consists of data from a wide variety of data sources including scientific literature and patents, deposited data sets, PubChem BioAssay and BindingDB databases, toxicology data sets and drug/clinical candidate resources. The current list of sources is: 1. 2. 3.
How do I view drug mechanism data on the ChEMBL interface?
This information can be viewed on the ChEMBL interface through the Drug Mechanisms view where the data is found in the Binding_site_name and Binding_site_comment fields.
Which assays have been integrated into ChEMBL?
Only assays containing ‘AC’ result types have been integrated into ChEMBL, and from these assays, only activity data and SIDs associated with ‘AC’ result types have been integrated. The ‘Activity Summary’ field in PubChem associated with each integrated activity is also captured and shown in the ‘Activity Comment’ field in ChEMBL.
How many bioactivity measurements are there in ChEMBL?
In total, ChEMBL now contains a total of >15 million bioactivity measurements for 1.8 million distinct compounds. Assays are annotated with >1600 distinct cell lines, 500 tissues/organs and 3600 organisms.
