ChEMBL Resources

The SARfaris: GPCR, Kinase, ADME

Friday, 1 February 2013

Updated Drug Icons

In the recent release of CHEMBL_15, we have revisited the information displayed in the drug icons used in the ChEMBL interface and in the ChEMBL-og New Drug Approvals monographs and we have made a few changes.

The following images show the main changes (in this example, for the case of an oral synthetic small molecule):

1. We have visually separated the ingredient-specific information (icons in green) from the product-specific information (icons in blue).

2. The chirality icon will now also show if the ingredient is dosed as a racemic mixture (an image of two human hands).

3. An extra icon has been added to indicate the marketing status of a drug product. The product can be available as prescription (an image of the letters RX), over-the-counter (an image of the letters OTC) or discontinued (an image of the letters of RX with a stripe across it).

In summary...

The ingredient icons (in green) display the following information (from left to right)
Drug class
this can either be
Synthetic small molecule
Natural product-derived small molecule
Inorganic small molecule
Monoclonal antibody
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 AlogP 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 its therapeutic efficacy.
An image of two human hands: the drug is dosed as a racemic mixture.
An image of a chiral human hand: the drug is dosed as a single optically active substance.
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 its efficacy target.

The product icons (in blue) display the following information
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).
Boxed warning
An image of a black box: this is either true or false.
An image of the letters RX: the product is available as prescription.
An image of the letters OTC: the product is available over-the-counter.
An image of the letters RX with a stripe across: the product is discontinued.


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