Tag: virtual screening

Researchers combined LightGBM, Random Forest, and XGBoost models with docking and molecular dynamics simulations to identify three novel serotonin transporter ...

Researchers in Thailand have built an interpretable stacked machine learning framework called Meta-iPPAR that accurately predicts PPAR-γ agonists and identified ...

A deep-learning-guided virtual screen identified four molecules that block the HIF-1α/VHL interaction, including the approved myeloma drug ixazomib, which protected ...

Researchers have developed KTransPose, a dual-branch graph neural network framework that reduces protein-ligand pose errors by roughly 12 percent on ...

Researchers fused machine learning, molecular docking and molecular dynamics simulations into a virtual screening pipeline that discovered HY-18,623, a nanomolar ...

Researchers used an explainable machine learning model built from 216 diverse VEGFR-2 inhibitors to discover a novel naphthalene-substituted phthalazine compound ...

A structure-guided screen of nearly 70,000 natural product-like compounds has produced STOCK1N-86169, a new low-micromolar inhibitor of the SARS-CoV-2 main ...

A computational screen of more than 36,000 microbial natural products identified six potential GSK-3β inhibitors as candidate dual therapeutics for ...

A computational screening pipeline identified compound H34 as a promising dual inhibitor of acetylcholinesterase and monoacylglycerol lipase for Alzheimer's disease ...

Researchers combined machine learning and deep learning with multiple molecular fingerprints to build predictive models that identified two promising topoisomerase ...