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 ...

Researchers used machine learning, docking, and molecular dynamics to transform Traditional Chinese Medicine compounds into optimized computational leads against E. ...

A new review consolidates the 2025-2026 wave of pyrazole derivatives, revealing sub-micromolar anticancer leads, nanogel delivery gains, nanomolar enzyme inhibitors ...

In a groundbreaking advance that reverberates through the realms of synthetic chemistry and natural product synthesis, a team led by ...

In a groundbreaking research effort, Dr. A. Khan has delved into the intricate world of protein arginine methyltransferase 5 (PRMT5) ...

Recent advancements in the realm of neuropharmacology have garnered attention as researchers have begun to delve into the intricate interactions ...

In an era marked by rapid advancements in artificial intelligence and computational sciences, researchers have made significant strides in the ...

In the ever-evolving landscape of synthetic chemistry, triazolopyridines have emerged as a unique and versatile class of compounds. These compounds ...

Research has consistently shown that indole derivatives are a treasure trove of biological activities, exhibiting a wide range of beneficial ...

In the ever-evolving landscape of biomedical research, the discovery and development of small-molecule inhibitors represent a critical avenue for advancing ...

In the relentless pursuit of precision in molecular biology and pharmaceutical science, an innovative method has emerged that promises to ...