Tag: drug discovery

Japanese researchers used an amino acid mapping descriptor derived from the natural antibiotic waldiomycin to screen nearly 12 million compounds ...

Indian researchers used bioisosteric design, docking, ADMET screening, molecular dynamics and DFT calculations to identify two hybrid molecules that bind ...

Molecular dynamics simulations show that thyme constituents, especially thymol, bind and structurally destabilize influenza H1N1 hemagglutinin more effectively than curcumin.

A new computational study redesigns naproxen with amide-linked derivatives that bind COX-2 more tightly than the parent drug while predicting ...

Researchers have isolated three phytochemicals from the roots of Hiptage madablota and used molecular docking to predict their interactions with ...

A computational study finds that mulberry phytochemicals mulberrofuran L and X bind the cancer-critical CDK1 protein more stably than the ...

A Baylor College of Medicine-led team combined high-throughput proteomics and AI-based structural prediction to discover and optimize a new class ...

Researchers at Chalmers University of Technology have created a closed-loop AI laboratory that autonomously generates hypotheses, designs experiments and validates ...

A systematic review of 40 studies finds that the medicinal gourd genus Zehneria, especially Zehneria scabra, shows antimicrobial, antiplasmodial, anti-inflammatory, ...

The latest volume of SLAS Discovery showcases how artificial intelligence, deep learning and data-mining strategies are accelerating drug discovery across ...