Organic molecules and polymers have a broad range of applications in biomedical,
chemical, and materials science fields. Traditional design approaches for organic molecules …

Polymers are incredibly versatile materials and have become ubiquitous. Increasingly,
researchers are using data science and polymer informatics to design new materials and …

Millions of distinct metal-organic frameworks (MOFs) can be made by combining metal
nodes and organic linkers. At present, over 90,000 MOFs have been synthesized and over …

Abstract eQuilibrator (equilibrator. weizmann. ac. il) is a database of biochemical equilibrium
constants and Gibbs free energies, originally designed as a web-based interface. While the …

The characterization of interactions in protein–ligand complexes is essential for research in
structural bioinformatics, drug discovery and biology. However, comprehensive tools are not …

Abstract α-Glucosidase inhibitors are described as the most effective in reducing post-
prandial hyperglycaemia (PPHG) from all available anti-diabetic drugs used in the …

Current pharmaceutical research and development (R&D) is a high-risk investment which is
usually faced with some unexpected even disastrous failures in different stages of drug …

Background: Humans are exposed to tens of thousands of chemical substances that need to
be assessed for their potential toxicity. Acute systemic toxicity testing serves as the basis for …

Background A frequent problem in computational modeling is the interconversion of
chemical structures between different formats. While standard interchange formats exist (for …

The modular nature of metal–organic frameworks (MOFs) leads to a very large number of
possible structures. High-throughput computational screening has led to a rapid increase in …