Introduction For the past two decades, virtual screening (VS) has been an efficient hit finding
approach for drug discovery. Today, billions of commercially accessible compounds are …

Drug–target affinity (DTA) prediction is crucial for understanding molecular interactions and
aiding drug discovery and development. While various computational methods have been …

An Ugi–Zhu three-component reaction (UZ-3CR) coupled in a one-pot manner to a cascade
process (N-acylation/aza Diels–Alder cycloaddition/decarboxylation/dehydration) was …

The quest for targeted therapies is critical in the battle against cancer. The RAS/MAP kinase
pathway is frequently implicated in neoplasia, with ERK playing a crucial role as the most …

Ketamine, a general anesthetic, has rapid and sustained antidepressant effects when
administered at lower doses. Anesthetic levels of ketamine reduce excitatory transmission …

Tuberculosis (TB), caused by Mycobacterium tuberculosis, ranks among the top causes of
global human mortality, as reported by the World Health Organization's 2022 TB report. The …

Aberrant activation of the Wnt/β-catenin signaling is associated with tumor development, and
blocking β-catenin/BCL9 is a novel strategy for oncogenic Wnt/β-catenin signaling. Herein …

Aflatoxins (AFs) are highly carcinogenic metabolites produced by Aspergillus species that
can contaminate critical food staples, leading to significant health and economic risks. The …

Inhibition of HIV-1 protease is a cornerstone of antiretroviral therapy. However, the notorious
ability of HIV-1 to develop resistance to protease inhibitors (PIs), particularly darunavir …

Designing protein-binding proteins is critical for drug discovery. However, the AI-based
design of such proteins is challenging due to the complexity of ligand-protein interactions …