Antimicrobial resistance (AMR) is a silent pandemic with the third highest global mortality. The antibiotic development pipeline is scarce even though AMR has escalated uncontrollably. Artificial intelligence (AI) is a revolutionary approach, acceler...
In drug discovery, compounds with well-defined activity against multiple targets (multitarget compounds, MT-CPDs) provide the basis for polypharmacology and are thus of high interest. Typically, MT-CPDs for polypharmacology have been discovered seren...
Artificial intelligence (AI) is a machine science that can mimic human behaviour like intelligent analysis of data. AI functions with specialized algorithms and integrates with deep and machine learning. Living in the digital world can generate a hug...
Modern drug discovery approaches often use high-content imaging to systematically study the effect on cells of large libraries of chemical compounds. By automatically screening thousands or millions of images to identify specific drug-induced cellula...
The drug discovery process involves designing compounds to selectively interact with their targets. The majority of therapeutic targets for low molecular weight (small molecule) drugs are proteins. The outstanding accuracy with which recent artificia...
The recent advances in the application of machine learning to drug discovery have made it a 'hot topic' for research, with hundreds of academic groups and companies integrating machine learning into their drug discovery projects. Nevertheless, there ...
Molecular structure property modeling is an increasingly important tool for predicting compounds with desired properties due to the expensive and resource-intensive nature and the problem of toxicity-related attrition in late phases during drug disco...
The drug development pipeline involves several stages including in vitro assays, in vivo assays, and clinical trials. For candidate selection, it is important to consider that a compound will successfully pass through these stages. Using graph neural...
BACKGROUND: Compound-protein interaction site and binding affinity predictions are crucial for drug discovery and drug design. In recent years, many deep learning-based methods have been proposed for predications related to compound-protein interacti...
IEEE/ACM transactions on computational biology and bioinformatics
Dec 8, 2022
The abuse of traditional antibiotics has led to an increase in the resistance of bacteria and viruses. Similar to the function of antibacterial peptides, bacteriocins are more common as a kind of peptides produced by bacteria that have bactericidal o...
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