Art Driven by Visual Representations of Chemical Space
“The object isn't to make art, it's to be in that wonderful state which makes art inevitable.” - Robert Henri
Science and art have been connected for centuries. With the development of new computational methods, new scientific disciplines have emerged, such as computational chemistry, and related fields, such as chemoinformatics that use informatic methods to solve chemical problems focusing on small molecules. Chemoinformatics is grounded on the chemical space concept: a multi-descriptor space in which chemical structures are described. In several practical applications, visual representations of the chemical space of compound datasets are low-dimensional plots useful for identifying patterns. However, the authors propose that the plots can also be used as artistic expressions. This manuscript introduces an approach to merging art with chemoinformatics through visual and artistic representations of chemical space. As case studies, we portray the chemical space of food chemicals and other chemicals to generate visually appealing graphs with twofold benefits: sharing chemical knowledge and developing pieces of art driven by chemoinformatics. The art driven by chemical space visualization will help increase the application of chemistry and art and contribute to general education and dissemination of chemoinformatics and chemistry through artistic expressions.
All chemical space visualization and codes are available at our GitHub website.
Title: “Wise nature”
Autor: Edgar López-López; Technique: SOM - using DataWarrior software.
Dataset: Random natural products (1000 compounds.
Descriptors: predicted mutagenic, tumorogenic, Reproductive effective, and Irritant.
Technical description: Each white point is a natural product, the regions colored in red represent the chemical space with a high predicted probability of containing compounds witch side effects, the opposite for the blue color.
Artistic interpretation: The "nature" is not always healthy, in nature, there has always been a duality between what fills us with life and what takes it away.
Title: Mindful taste I
Autors: Daniela Gaytán-Hernández and Ana Chávez-Hernández.
Technique: t-SNE.
Descriptors: Molecular weight, hydrogen bond donors, hydrogen bond acceptors, partition coefficient octanol/water, topological polar surface area, and rotatable bonds.
Chemicals: Flavor food-chemical compounds.
Flavor categories: Green, Earthy, and Herbaceous.
Title: Mindful taste II
Autors: Daniela Gaytán-Hernández and Ana Chávez-Hernández.
Technique: t-SNE.
Descriptors: Molecular weight, hydrogen bond donors, hydrogen bond acceptors, partition coefficient octanol/water, topological polar surface area, and rotatable bonds.
Chemicals: Flavor food-chemical compounds.
Flavor categories: Fruity and Floral.
Title: Mindful taste III
Autors: Daniela Gaytán-Hernández and Ana Chávez-Hernández
Technique: t-SNE.
Descriptors: Molecular weight, hydrogen bond donors, hydrogen bond acceptors, partition coefficient octanol/water, topological polar surface area, and rotatable bonds.
Chemicals: Flavor food-chemical compounds.
Flavor categories: Fatty and Spicy.
Title: Mindful taste III
Autors: Daniela Gaytán-Hernández and Ana Chávez-Hernández
Technique: t-SNE.
Descriptors: Molecular weight, hydrogen bond donors, hydrogen bond acceptors, partition coefficient octanol/water, topological polar surface area, and rotatable bonds.
Chemicals: Flavor food-chemical compounds.
Flavor categories: Balsamic, Chemical and Medicinal.
Title: Broked cancer.
Autor: Edgar López-López.
Technique: Constellation plots.
Descriptors: Anticancer cell inhibition data.
Dataset: Anticancer drugs.
Title: Umami
Autors: Daniela Gaytán-Hernández and Ana Chávez-Hernández.
Technique: t-SNE.
Descriptors: Molecular weight, hydrogen bond donors, hydrogen bond acceptors, partition coefficient octanol/water, topological polar surface area, and rotatable bonds.
Chemicals: Flavor food-chemical compounds.
Flavor categories: Green, Earthy, and Herbaceous.
Title: Sweet
Autors: Daniela Gaytán-Hernández and Ana Chávez-Hernández.
Technique: t-SNE.
Descriptors: Molecular weight, hydrogen bond donors, hydrogen bond acceptors, partition coefficient octanol/water, topological polar surface area, and rotatable bonds.
Chemicals: Flavor food-chemical compounds.
Flavor categories: Fruity and Floral.
Title: Sour
Autors: Daniela Gaytán-Hernández and Ana Chávez-Hernández.
Technique: t-SNE.
Descriptors: Molecular weight, hydrogen bond donors, hydrogen bond acceptors, partition coefficient octanol/water, topological polar surface area, and rotatable bonds.
Chemicals: Flavor food-chemical compounds.
Flavor categories: Fatty and Spicy.
Title: Bitter
Autors: Daniela Gaytán-Hernández and Ana Chávez-Hernández.
Technique: t-SNE.
Descriptors: Molecular weight, hydrogen bond donors, hydrogen bond acceptors, partition coefficient octanol/water, topological polar surface area, and rotatable bonds.
Chemicals: Flavor food-chemical compounds.
Flavor categories: Balsamic, Chemical, and Medicinal.
Title: PANTE
Autors: Daniela Gaytán-Hernández and Ana Chávez-Hernández.
Technique: PCA.
Descriptors: Molecular weight, hydrogen bond donors, hydrogen bond acceptors, partition coefficient octanol/water, topological polar surface area, and rotatable bonds.
Chemicals: Flavor food-chemical compounds.
Flavor categories: Green, Earthy, Herbaceous.
Title: SYRAH
Autors: Daniela Gaytán-Hernández and Ana Chávez-Hernández.
Technique: t-SNE.
Descriptors: Molecular weight, hydrogen bond donors, hydrogen bond acceptors, partition coefficient octanol/water, topological polar surface area, and rotatable bonds.
Chemicals: Flavor food-chemical compounds.
Flavor categories: Fruity and Floral.
Title: FONTINA
Autors: Daniela Gaytán-Hernández and Ana Chávez-Hernández.
Technique: PCA.
Descriptors: Molecular weight, hydrogen bond donors, hydrogen bond acceptors, partition coefficient octanol/water, topological polar surface area, and rotatable bonds.
Chemicals: Flavor food-chemical compounds.
Flavor categories: Fatty and Spicy.
Title: XOCOC
Autors: Daniela Gaytán-Hernández and Ana Chávez-Hernández.
Technique: PCA.
Descriptors: Molecular weight, hydrogen bond donors, hydrogen bond acceptors, partition coefficient octanol/water, topological polar surface area, and rotatable bonds.
Chemicals: Flavor food-chemical compounds.
Flavor categories: Balsamic, Chemical, and Medicinal.
Title: Chemical umbrella.
Autor: Edgar López-López.
Technique: PCA + Data fusion (chemical multiverse approach).
Descriptors: Cell-based and enzymatic inhibition data. Dots are connected based on their inhibitory activity against different types of cytochromes
(proteins related to hepatic protection).
Dataset: Hepatotoxic compounds.
Title: Ébano (Ebony)
Autors: Daniela Gaytán-Hernández and Ana Chávez-Hernández.
Technique: TMAP.
Descriptors: MACCS keys fingerprints.
Chemicals: Flavor food-chemical compounds.
Flavor categories: Green, Earthy, and Herbaceous.
Title: Flor de corazón (Heart flower)
Autors: Daniela Gaytán-Hernández and Ana Chávez-Hernández.
Technique: TMAP.
Descriptors: MACCS keys fingerprints.
Chemicals: Flavor food-chemical compounds.
Flavor categories: Fruity and Floral.
Title: Amaranto (Amaranth)
Autors: Daniela Gaytán-Hernández and Ana Chávez-Hernández.
Technique: TMAP.
Descriptors: MACCS keys fingerprints.
Chemicals: Flavor food-chemical compounds.
Flavor categories: Fatty and Spicy.
Title: Huele a miel (Honey's smell)
Autors: Daniela Gaytán-Hernández and Ana Chávez-Hernández.
Technique: TMAP.
Descriptors: MACCS keys fingerprints.
Chemicals: Flavor food-chemical compounds.
Flavor categories: Balsamic, Chemical, and Medicinal.