What is pChEMBL value?

What is 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.

Does PubChem maintain data provenance?

Whenever possible, PubChem presents data with its provenance (source). For each boiling and melting point value, click the source name to find more detailed information about the data provenance. In most case, PubChem provides a link to the data reported on the original data source.

What is ChEMBL used for?

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.

Why is PubChem used?

PubChem is an open chemistry database at the National Institutes of Health (NIH). “Open” means that you can put your scientific data in PubChem and that others may use it. Since the launch in 2004, PubChem has become a key chemical information resource for scientists, students, and the general public.

Why is PubChem good?

PubChem is the largest open-source chemistry database and hence is an important database when it comes in terms of drug discovery since it contains active chemical substances from a variety of sources which increases the probability of successful lead identification.

How do you cite ChEMBL?

The publications used to cite ChEMBL are: (2017) ‘The ChEMBL database in 2017. ‘ Nucleic Acids Res., 45(D1) D945-D954.

What type of source is PubChem?

PubChem contains a wealth of chemical structures, bioactivity, health & safety, spectra data, and more. In addition to the web interface, PubChem provides direct data access via programmatic services and FTP downloads.

What is CID and SID?

PubChem unique identifier – Enter a compound identifier (CID), substance identifier (SID), or bioassay identifier (AID) to view the classification terms that have been annotated the chemical structure or bioassay, respectively.

What is PubChem used for?

How is PubChem useful for drug design?

PubChem supports drug discovery in many aspects such as lead identification and optimization, compound–target profiling, polypharmacology studies and unknown chemical identity elucidation. PubChem has also become a valuable resource for developing secondary databases, informatics tools and web services.

What is PubChem ID?

identifier from database of chemical molecules and their activities in biological assays (Compound ID number)

What does PubChem stand for?

Moltable – run by India’s National Chemical Laboratory. PubChem – run by the National Institute of Health, USA.

How is PubChem draw structure used?

1. Open the PubChem Sketcher. On the NCBI home page, choose PubChem Compound from the Database menu, and click Go.
2. Draw a model of a compound using the Sketcher.
3. Draw the three rings.
4. Add substituents.
5. Add hydrogens and clean up.
6. Search the PubChem Compound database with your drawn structure.

What is Sid and CID?

SID, CID and AID are the identifiers for the Substance, Compound and BioAssay databases, respectively.

What is 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. ChEMBL: towards direct deposition of bioassay data.

What data is included in the ChEMBL?

ChEMBL holds two-dimensional structures, calculated molecular properties (e.g. logP, molecular weight, Lipinski ‘Rule of Five’ parameters) and bioactivity data (such as binding constants and pharmacology). The bioactivity data is tagged to show links between molecular targets and published assays.

What is ChEMBL doing for data mining?

In addition to the database, the ChEMBL group have developed tools and resources for data mining. These include Kinase SARfari, an integrated chemogenomics workbench focussed on kinases. The system incorporates and links sequence, structure, compounds and screening data.

Can I retrieve data programmatically from ChEMBL?

Although the ChEMBL interface provides the basic functionality required for many common queries, some users may prefer to either download the entire database and use it locally (particularly for use in large-scale data mining or integration with other data sources) or retrieve data programmatically via web services.