Tag: computational drug design

Cancer remains one of the most significant challenges in modern medicine, characterized by uncontrolled cellular proliferation and complex molecular heterogeneity. ...

A new computational study suggests that next-generation CRBN E3 ligase modulators, particularly CC-885, may hold the key to overcoming mutation-driven ...

Machine learning is accelerating target identification, toxicity prediction and drug repurposing, but researchers insist algorithmic discoveries still demand rigorous experimental ...

Researchers have computationally designed ten novel indolinone-based anticancer candidates and prioritized two, Pred 9 and Pred 10, as potential MEK1 ...

Computational screening of the Pan-African Natural Products Library identified two compounds, 152CSB2 and Thix6g, as promising selective COX-2 inhibitors with ...

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

Chemists have used an eco-friendly bismuth catalyst to synthesize pyridopyrimidine compounds in high yields, with laboratory tests and extensive computer ...

A new computational study in Heliyon used pharmacophore modeling of marine-derived compounds to design synthetic gamma-secretase modulators that outperformed a ...

A reinforcement learning model that designs synthetically accessible molecules from scratch, combined with expert medicinal chemistry, produced a tyrosinase inhibitor ...

Drug discovery is getting a new computational assist from an artificial-intelligence model designed to predict how tightly a drug molecule ...