Update 1.7 - citations and medication

Today is the launch of update 1.7, which introduces organized scientific citations together with more pharmacological data about compounds. Additionally, three more changes were made that no regular visitor will ever notice, but which took a lot of time anyways: (1) all code has been updated to make use of new features in PHP 8.2, (2) the back-end storage mechanism for reactions was renewed (some of its code wasn't touched since 2018), and (3) the system that renders icons has been completely redone (a fairly big optimization that was planned for quite a while). As usual, this update also contains many bug fixes and smaller improvements.

Scientific citations

A new system was created for properly keeping track of scientific citations. Previously all citations were tracked in various separate lists and different formats on different objects and in different ways. From now on this information will be stored in one central system and should therefore over time also be shown consistently across the app.

As this system has just been released it is currently only available for the renewed pharmacological information about medication (see below). The overview can be found here, but the system will be used throughout the app in whatever places citations are relevant. The system also allows searching by author, see for example /citations/regårdh.

In some cases a subjective classification will be assigned per citation which is an attempt to reflect the quality of the publication for the associated value. So for example, a publication that does not say how they obtained a given logP-value, or which references unpublished data, will score lower than a publication that specifically investigated the lipophilicity of a compound. In this way, software-estimated values will also receive a separate ranking.

Medicines & pharmacology

The database of compounds was updated to support the storage of more detailed biopharmaceutical data per compound, more specifically about medicines and enzymes. This information will be displayed under the header Pharmacology on a compound's page, if it is available. Currently supported datapoints are the fraction unbound in (blood) plasma, constants for Michaelis-Menten kinetics (Vmax and Km), and the kidney and/or biliary clearance. See for example metoprolol or metformin, for which some of these values were already entered.

Lastly, medicinal compounds on the app can now be classified according to the BCS-system. This information will be added to medicinal compounds in the database over time, as long as this information if available in the literature. However, this classification is sometimes a little subjective and so we also can't guarantee a consistent classification. When a drug is categorized in different classes by different papers we are forced to make a subjective choice about which class we will end up using.