Long-time readers of Practical
Fragments will be familiar with various metrics for measuring molecules, such
as LE, LLE, and WTF. But these are all hard-edged, numerical constructs.
Some folks argue that we should take a softer, more nuanced approach. This call
has been heeded by Katharine Bigg and Isabel Myerrors in the form of a “Myerrors-Bigg”
Type Indicator, or MBTI.
The MBTI consists of a series of questions
which rank a molecule into four dimensions: Extroversion/Introversion, Sociable/Nonsociable,
Flat/Three-dimensional, and Pretty/Janky. Defining molecules as extroverts may sound strange,
but it really just comes down to a question of molecular recognition: we’ve noted that 4-bromopyrazole seems to bind to just about every protein and
is thus an Extrovert while other compounds, being Introverts, fall into the
category of “dark chemical matter” and never come up in screens.
As for the other dimensions, Practical
Fragments has written previously about (Non)Sociable fragments as well as Flat fragments. This leads to the last dimension. Claims that beauty is in the eye
of the beholder are undermined by the rigorous process of the MBTI, which places
molecules such as curcumin squarely in the Janky category while approved drugs
are self-evidently Pretty. Thus, toxoflavin is an ESFJ, while sotorasib is
an INTP.
The utility of the MBTI remains
to be established, but this has not stopped companies everywhere from applying
it in their acquisition and evaluation processes. And other tests, such as the
Decagram of Personality and the Big Six Personality Traits, are also becoming
popular. Which do you prefer?
Posts
6 comments:
About time too and I've been waiting all day!
Unfortunately, since 'Beauty is in the Eye of the Beholder', it will prove to be impossible to agree on a Standard State for this parameter. Indeed some eminent Professors may argue that, rather than accept the utility of simply ranking beauty, we should calculate absolute beauty for each molecule by experiment (like logP).
In that case, I suggest all values are measured and reported in absolute milli-Helen units, being the amount of beauty required to launch a single ship.
I am in favor of the SPECCHIO test (from the Italian for MIRROR). In this AI test molecules are asked to reveal their personality.
Partition coefficients have their own standard state ambiguities, Glyn, and I fully endorse your suggestion that mH be adopted as the unit of molecular beauty because nobody wants to win Miss Congeniality at the FDA. That said, I continue to be amazed that QED never earned its creators an early October phone call from Stockholm.
I think the missed call was probably due to a dialling error (perhaps a missing zero in MMMCXVIII?).
I would also suggest using a natural log scale for the molecular beauty parameter - ln(mH). This would deter subjective enhancements and also make it universally applicable to species without 10 fingers.
Clearly the reason QED never received Swedish recognition is they got the units wrong. Glyn, perhaps you will receive a share for your invention of mH. And I look forward to seeing the beautiful metrics that can be developed using ln(mH); anyone for beauty efficiency?
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