A team of researchers in China has combined machine learning, molecular docking and molecular dynamics simulations into a ...

Virtual screening can be approached in several ways, depending on whether the comparison is based on the known small molecule binders (ligands) or the target protein structure. Ligand-based virtual ...

AISB Network launches AISB Bind to improve prediction of how molecules bind for virtual screening and lead optimization ...

The process of identifying promising small molecule drug candidates that target cancer checkpoints may become faster and smarter through virtual screening, according to Weill Cornell Medicine ...

Researchers in India have identified a new inhibitor of the SARS-CoV-2 main protease, the viral enzyme long regarded as one ...

This article and associated images are based on a poster originally authored by Lin Chen, Vincent Blay, Pedro J. Ballester and Douglas R. Houston and presented at ELRIG Drug Discovery 2025 in ...

Researchers in China have unveiled a new AI framework that could accelerate the discovery of new medicines. DrugCLIP can scan millions of potential drug compounds against thousands of protein targets ...

In drug discovery, virtual screening is a fast and cost-effective way of narrowing down vast chemical libraries to identify the most promising hits, reducing synthesis and testing requirements while ...

This study was conducted to compare the efficiencies of two virtual screening approaches, pharmacophore-based virtual screening (PBVS) and docking-based virtual screening (DBVS) methods. All virtual ...

Virtual screening is a set of computational methods used to evaluate large numbers of molecules and identify those most likely to interact with a biological target, typically a protein. The concept is ...

The process of identifying promising small molecule drug candidates that target cancer checkpoints may become faster and smarter through virtual screening, according to Weill Cornell Medicine ...