Computer-aided drug design (CADD) that combines computational chemistry, molecular modeling, and rational drug design with artificial intelligence (AI) and machine learning is rapidly changing the ...

How are we improving the way the field of drug discovery creates machine learning algorithms to predict a protein’s interactions with a small molecule? The drug development pipeline is a costly and ...

SwRI developed a large language model called Generative Approaches for Molecular Encodings (GAMES) to generate Simplified Molecular Input Line Entry System (SMILES) strings, which offer a text-based ...

In the pharmaceutical discovery process, understanding a drug’s residence time—the duration a molecule remains bound to its ...

Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...