MOTIVATION: Compound-protein interaction (CPI) plays an essential role in drug discovery and is performed via expensive molecular docking simulations. Many artificial intelligence-based approaches have been proposed in this regard. Recently, two type...
Combinatorial chemistry & high throughput screening
Jan 1, 2023
BACKGROUND: Osteoporosis is a prevalent disease for the aged population. Chinese herbderived natural compounds have anti-osteoporosis effects. Due to the complexity of chemical ingredients and natural products, it is necessary to develop a high-throu...
Drug repositioning (DR) is a promising strategy to discover new indicators of approved drugs with artificial intelligence techniques, thus improving traditional drug discovery and development. However, most of DR computational methods fall short of t...
G protein-coupled receptors (GPCRs) are valuable therapeutic targets for many diseases. A central question of GPCR drug discovery is to understand what determines the agonism or antagonism of ligands that bind them. Ligands exert their action via the...
Nowadays, the complexity of disease mechanisms and the inadequacy of single-target therapies in restoring the biological system have inevitably instigated the strategy of multi-target therapeutics with the analysis of each target individually. Howeve...
Target prediction and virtual screening are two powerful tools of computer-aided drug design. Target identification is of great significance for hit discovery, lead optimization, drug repurposing and elucidation of the mechanism. Virtual screening ca...
Frontiers in bioscience (Landmark edition)
Apr 1, 2022
BACKGROUND: In the current COVID-19 pandemic, with an absence of approved drugs and widely accessible vaccines, repurposing existing drugs is vital to quickly developing a treatment for the disease.
The outbreak of COVID-19 caused by SARS-coronavirus (CoV)-2 has made millions of deaths since 2019. Although a variety of computational methods have been proposed to repurpose drugs for treating SARS-CoV-2 infections, it is still a challenging task f...
Short antimicrobial peptides (sAMPs) belong to a significant repertoire of antimicrobial agents and are known to possess enhanced antimicrobial activity, higher stability and less toxicity to human cells, as well as less complex than other large biol...
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2022
Ultrahigh-throughput virtual screening (uHTVS) is an emerging field linking together classical docking techniques with high-throughput AI methods. We outline mechanistic docking models' goals and successes. We present different AI accelerated workflo...
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