Chemical multiverse: When multiple representations describe the same molecule.

What is it about?

There are multiple ways to describe a single thing. For example, if I told you “think of a chair”... you might think of a wooden or plastic chair, with a reclining or rigid seat, with or without wheels. The point is that even describing something as common as a chair, is quite difficult if we don't have defined the criteria that we will use to describe such an object. Exactly the same thing happens in chemistry… What is the best way to describe a molecule? Because of its structure, because of its properties, because of its pharmacological effect? How do define (especially quantitatively) if two molecules are similar to each other? The concept that we propose called "chemical multiverse" allows us to use multiple descriptors (e.g., chemical, physicochemical, biological, pharmacological, clinical, or metabolic data) with the aim of identifying, grouping, and classifying molecules according to their "similarity", that as been defined from multiple perspectives.

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Photo by Graham Holtshausen on Unsplash

Photo by Graham Holtshausen on Unsplash

Why is it important?

This concept is important because its use has had a great impact in areas related to the identification of new drugs, the optimization of existing ones, and the prediction of possible side effects. In addition, this concept allows us to identify patterns that allow us to more efficiently relate the chemical structure of a molecule with some of its properties (what is known technically as "structure-property relationships"), for example, it helps us identify the chemical patterns related to a certain “smell”, “taste”, “conductivity”, “solubility”, etc.

Perspectives