Computational methods have revolutionised drug design by integrating molecular dynamics simulations with advanced free energy calculations. This approach allows researchers to predict binding ...

Water molecules are emerging as pivotal players in drug design and the molecular dynamics of protein–ligand complexes. Their unique properties not only mediate solvation effects and contribute to the ...

A researcher has proposed a more targeted approach to AI drug discovery, which includes a rigorous evaluation protocol.

The drug development pipeline is a costly and lengthy process. Identifying high-quality "hit" compounds-those with high potency, selectivity, and favorable metabolic properties-at the earliest stages ...

This process is costly, time-consuming, and has a low success rate. KAIST researchers have developed an AI model that, using only information about the target protein, can design optimal drug ...

Neo-1 is the first model to unify de novo molecular generation and atomic-level structure prediction in a single model, by generating latent representations of whole molecules instead of predicting ...

Cancer remains one of the most pressing challenges in biomedical research, owing to its molecular complexity, heterogeneity, and frequent resistance to ...

Insilico Medicine, a clinical-stage biotechnology company driven by generative artificial intelligence (AI), today announces the development of novel pan-KRAS inhibitors of new chemotypes through ...

A major scientific advance in protein modeling developed by Microsoft Research AI for Science, has been published in Science. The study introduces BioEmu, a generative deep learning system that ...

PagePeek revolutionizes paper assessment in molecular dynamics through AI-driven validation, ensuring reproducibility, ...

Researchers at UBC Okanagan have uncovered how plants produce mitraphylline, a rare natural compound that may help fight cancer. Subscribe to our newsletter for the latest sci-tech news updates.

Ottawa, Oct. 09, 2025 (GLOBE NEWSWIRE) -- The global computer-aided drug design (CADD) market is experiencing rapid growth, projected to generate hundreds of millions in revenue between 2025 and 2034.