AI-based molecular docking, a computational technique fueled by artificial intelligence (AI)
algorithms, is transforming the landscape of drug discovery. This method, crucial for …

Drug design has always been pursuing techniques with time-and cost-benefits. Virtual
screening, generally classified as ligand-based (LBVS) and structure-based (SBVS) …

Abstract Ethnopharmacological relevance Uterine fibroids (UFs) are the most common
benign tumors in women of reproductive age. Curcumae Rhizoma, the main essential oil …

Drug development is a complex, costly, and time-consuming endeavor. While high-
throughput screening (HTS) plays a critical role in the discovery stage, it is one of many …

The structure-activity relationships data available in public databases of inhibitors of DNA
methyltransferases (DNMTs), families of epigenetic targets, plus the structural information of …

The field of computational protein engineering has been transformed by recent
advancements in machine learning, artificial intelligence, and molecular modeling, enabling …

Around three billion people are at risk of infection by the dengue virus (DENV) and
potentially other flaviviruses. Worldwide outbreaks of DENV, Zika virus (ZIKV), and yellow …

Pancreatic cancer is one of the most aggressive tumors and also has a low survival rate. The
dried spines of Gleditsia sinensis Lam are known as “Gleditsiae Spina” and they mostly …

Computer-aided molecular modeling is a rapidly emerging technology that is being used to
accelerate the discovery and design of new drug therapies. It involves the use of computer …

Abstract Human enterovirus A71 (EV-A71) is the major causative agent of hand, foot, and
mouth disease (HFMD), which may lead to neurological sequelae and even death. Although …