Journal of bioinformatics and computational biology
40134345
Drug-target interaction (DTI) prediction is pivotal in drug discovery and repurposing, providing a more efficient alternative to traditional wet-lab experiments by saving time and resources and expediting the identification of potential targets. Curr...
Journal of chemical information and modeling
40127309
A complex web of intermolecular interactions defines and regulates biological processes. Understanding this web has been particularly challenging because of the sheer number of actors in biological systems: ∼10 proteins in a typical human cell offer ...
As part of the drug repurposing process, it is imperative to predict the interactions between drugs and target proteins in an accurate and efficient manner. With the introduction of contrastive learning into drug-target prediction, the accuracy of dr...
Binding proteins play a crucial role in biological systems by selectively interacting with specific molecules, such as DNA, RNA, or peptides, to regulate various cellular processes. Their ability to recognize and bind target molecules with high speci...
In this issue of Molecular Cell, Schmid and Walter present "Predictomes," a machine-learning-based platform that utilizes AlphaFold-Multimer (AF-M) to identify high-confidence protein-protein interactions (PPIs). Their SPOC classifier is better than ...
MOTIVATION: Identifying drug-target interactions (DTIs) is a crucial step in drug repurposing and drug discovery. The significant increase in demand and the expensive nature for experimentally identifying DTIs necessitate computational tools for auto...
Drug-target affinity prediction is a fundamental task in the field of drug discovery. Extracting and integrating structural information from proteins effectively is crucial to enhance the accuracy and generalization of prediction, which remains a sub...
Protein structural fluctuations, measured by Debye-Waller factors or B-factors, are known to be closely associated with protein flexibility and function. Theoretical approaches have also been developed to predict B-factor values, which reflect protei...
The rapid and precise quantification and identification of proteins as key diagnostic biomarkers hold significant promise in allergy testing, disease diagnosis, clinical treatment, and proteomics. This is crucial because alterations in disease-associ...
Even with the significant advances of AlphaFold-Multimer (AF-Multimer) and AlphaFold3 (AF3) in protein complex structure prediction, their accuracy is still not comparable with monomer structure prediction. Efficient and effective quality assessment ...