Property prediction is a key interest in chemistry. For several decades there has been a
continued and incremental development of mathematical models to predict properties. As …

We report the main conclusions of the first Chemoinformatics and Artificial Intelligence
Colloquium, Mexico City, June 15–17, 2022. Fifteen lectures were presented during a virtual …

The number of databases of natural products (NPs) has increased substantially. Latin
America is extraordinarily rich in biodiversity, enabling the identification of novel NPs, which …

Visualization of the chemical space is useful in many aspects of chemistry, including
compound library design, diversity analysis, and exploring structure–property relationships …

Science and art have been connected for centuries. With the development of new
computational methods, new scientific disciplines have emerged, such as computational …

Food chemicals have a fundamental role in our lives, with an extended impact on nutrition,
disease prevention, and marked economic implications in the food industry. The number of …

Molecular similarity pervades much of our understanding and rationalization of chemistry.
This has become particularly evident in the current data-intensive era of chemical research …

Virtual small molecule libraries are valuable resources for identifying bioactive compounds
in virtual screening campaigns and improving the quality of libraries in terms of …

Natural products are attractive for drug discovery applications because of their distinctive
chemical structures, such as an overall large fraction of sp 3 carbon atoms, chiral centers …

Several factors affect the passive membrane permeation of small molecules, including size,
charge, pH, or the presence of specific chemical groups. Understanding these features is …