ChEMBL Resources

Resources:
ChEMBL
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SureChEMBL
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ChEMBL-NTD
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ChEMBL-Malaria
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The SARfaris: GPCR, Kinase, ADME
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UniChem
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DrugEBIlity

Monday, 17 August 2009

Updated Drug Icons...

We have made a few changes to the icon set we use for the ChEMBL-og New Drug Monographs, we will also use these (or variants thereof) in some of our other web interfaces. The changes were prompted by some of the things we wished we had included from the start.

An example icon is below.

Which is a synthetic small molecule drug, is rule of five compliant, is topically dosed, is dosed as a single enantiomer, and has a boxed warning.

The various components mean

Drug class
this can either be
Synthetic small molecule
Natural product-derived small molecule
Peptide/protein
Protein: Monoclonal antibody
Protein: Enzyme
Oligonucleotide
Oligosaccharide.
Rule of Five
An image of the number five.
This is either pass or fail - we fail a molecule if it fails to pass all the individual tests (usually people use fail one parameter). We use XlogP (the same as used by PubChem) for the calculations and use 5.0 as a cutoff
New target
An image of a 'bullseye' target.
This is either true or false. The target here refers to the molecular target responsible (or believed to be responsible) for it therapeutic efficacy.
Oral delivery
An image of a capsule.
Parenteral delivery
An image of a syringe.
Topical delivery
An image of an ointment tube.
Some drugs are dosed in multiple forms, so this is why we haven't collapsed these down to a single state). Also this icon actually represents the absorption route (so some drug that are actually deliver orally, may in fact be sublingually absorbed.
Chirally pure
An image of a chiral human hand.
The drug is dosed as a single optically active substance
Prodrug
An image of a par of scissors.
The drug is essentially inactive in the dosed form and requires some chemical change in order to become pharmacologically active against it's efficacy target.
Boxed warning
An image of a black box.
Either true or false.
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