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PLoS computational biology
Mar 31, 2023
Drug-target binding affinity prediction plays a key role in the early stage of drug discovery. Numerous experimental and data-driven approaches have been developed for predicting drug-target binding affinity. However, experimental methods highly rely...
Molecular informatics
Mar 17, 2023
The toxicity of compounds is closely related to the effectiveness and safety of drug development, and accurately predicting the toxicity of compounds is one of the most challenging tasks in medicinal chemistry and pharmacology. In this paper, we cons...
Computational biology and chemistry
Mar 5, 2023
The identification of drug-target interaction (DTI) is significant in drug discovery and development, which is usually of high cost in time and money due to large amount of molecule and protein space. The application of deep learning in predicting DT...
Molecules (Basel, Switzerland)
Feb 3, 2023
The identification of drug-drug interactions (DDIs) plays a crucial role in various areas of drug development. In this study, a deep learning framework (KGCN_NFM) is presented to recognize DDIs using coupling knowledge graph convolutional networks (K...
Drug discovery today
Feb 2, 2023
Drug development has become unbearably slow and expensive. A key underlying problem is the clinical prediction challenge: the inability to predict which drug candidates will be safe in the human body and for whom. Recently, a dramatic regulatory chan...
Biomolecules
Dec 23, 2022
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...
IEEE/ACM transactions on computational biology and bioinformatics
Dec 8, 2022
Vrious machine learning approaches have been developed for drug-target interaction (DTI) prediction. One class of these approaches, DTBA, is interested in Drug-Target Binding Affinity strength, rather than focusing merely on the presence or absence o...
IEEE/ACM transactions on computational biology and bioinformatics
Oct 10, 2022
Identification of drug-target interaction (DTI) is the most important issue in the broad field of drug discovery. Using purely biological experiments to verify drug-target binding profiles takes lots of time and effort, so computational technologies ...
International journal of pharmaceutics
Oct 5, 2022
Bitter taste receptors were recently found to be involved in numerous physiological and pathological conditions other than taste and are suggested as potential drug targets. In vivo and in vitro techniques for screening bitterants as ligands come wit...
Mathematical biosciences and engineering : MBE
Sep 30, 2022
The development of new drugs is a long and costly process, Computer-aided drug design reduces development costs while computationally shortening the new drug development cycle, in which DTA (Drug-Target binding Affinity) prediction is a key step to s...