Combustion is a reactive oxidation process that releases energy bound in chemical
compounds used as fuels─ energy that is needed for power generation, transportation …

Research in chemistry increasingly requires interdisciplinary work prompted by, among
other things, advances in computing, machine learning, and artificial intelligence. Everyone …

The last few years have seen the development of numerous deep learning-based protein–
ligand docking methods. They offer huge promise in terms of speed and accuracy. However …

Artificial intelligence (AI) and machine learning (ML) are expanding in popularity for broad
applications to challenging tasks in chemistry and materials science. Examples include the …

The efficacy and safety of drugs are widely known to be determined by their interactions with
multiple molecules of pharmacological importance, and it is therefore essential to …

Designing new medicines more cheaply and quickly is tightly linked to the quest of exploring
chemical space more widely and efficiently. Chemical space is monumentally large, but …

With the progress of structural biology, the Protein Data Bank (PDB) has witnessed rapid
accumulation of experimentally solved protein structures. Since many structures are …

Cell Painting assays generate morphological profiles that are versatile descriptors of
biological systems and have been used to predict in vitro and in vivo drug effects. However …

In the ever-evolving field of drug discovery, the integration of Artificial Intelligence (AI) and
Machine Learning (ML) with cheminformatics has proven to be a powerful combination …

The novel BIOPEP-UWM Virtual database is designed as a repository of peptide sequences
whose bioactivity or taste information was the result of in silico predictions. It is a tool …