In recent years, there has been a surge of interest in using machine learning algorithms
(MLAs) in oncology, particularly for biomedical applications such as drug discovery, drug …

Structure-based virtual screening methods are, nowadays, one of the key pillars of
computational drug discovery. In recent years, a series of studies have reported docking …

Much of our current understanding of how small-molecule ligands interact with proteins
stems from X-ray crystal structures determined at cryogenic (cryo) temperature. For proteins …

In the present work, we address the problem of utilizing machine learning (ML) methods to
predict the thermal properties of polymers by establishing “structure–property” relationships …

Here, we describe the use of artificial intelligence to identify novel agonists of the SH2-
containing 5′ inositol phosphatase 1 (SHIP1). One of the compounds, K306, represents the …

Regenerative AI is transforming breast cancer diagnosis and treatment through enhanced
imaging analysis, personalized medicine, drug discovery, and remote patient monitoring. AI …

Targeting the botulinum neurotoxin light chain (LC) metalloprotease using small-molecule
metal chelate inhibitors is a promising approach to counter the effects of the lethal toxin …

The voltage-dependent anion-selective channel isoform 1 (VDAC1) is a pivotal component
in cellular metabolism and apoptosis with a prominent role in many cancer types, offering a …

Aim: Build a virtual screening model for ULK1 inhibitors based on artificial intelligence.
Materials & methods: Build machine learning and deep learning classification models and …