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.

Featured Image

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.


The perspectives of this concept are many, from its application outside the biological area to the "fusion" of multiple chemical universes (a concept called "consensus chemical space"). Can you imagine being able to optimize multiple properties of a molecule in parallel? For example, programming a computer to identify molecules that 1) are easy to synthesize, 2) are easily absorbed into the body, 3) have activity against some type of specific disease (e.g., leukemia or diabetes), and finally 4) have little chance of generating side effects in patients who take this treatment. Well, the chemical multiverse concept opens up a new opportunity to resolve these kinds of common issues in drug design.

Edgar López

Read the Original

This page is a summary of: Chemical Multiverse: An Expanded View of Chemical Space, Molecular Informatics, August 2022, Wiley,
DOI: 10.1002/minf.202200116.
You can read the full text:




The following have contributed to this page