The screening of compound-protein interactions (CPIs) is one of the most crucial steps in finding hit and lead compounds. Deep learning (DL) methods for CPI prediction can address intrinsic limitations of traditional HTS and virtual screening with th...
Predicting drug-target interactions (DTIs) is essential for both drug discovery and drug repositioning. Recently, deep learning methods have achieved relatively significant performance in predicting DTIs. Generally, it needs a large amount of approve...
Drug discovery pipelines typically involve high-throughput screening of large amounts of compounds in a search of potential drugs candidates. As a chemical space of small organic molecules is huge, a "navigation" over it urges for fast and lightweigh...
Journal of chemical information and modeling
Feb 24, 2022
Identifying drug-protein interactions (DPIs) is crucial in drug discovery, and a number of machine learning methods have been developed to predict DPIs. Existing methods usually use unrealistic data sets with hidden bias, which will limit the accurac...
MOTIVATION: The thermostability of proteins will cause them to break the temperature binding and play more functions. Using machine learning, we explored the mechanism of and reasons for protein thermostability characteristics.
Prediction of side chain conformations of amino acids in proteins (also termed "packing") is an important and challenging part of protein structure prediction with many interesting applications in protein design. A variety of methods for packing have...
BACKGROUND: The investigation of possible interactions between two proteins in intracellular signaling is an expensive and laborious procedure in the wet-lab, therefore, several in silico approaches have been implemented to narrow down the candidates...
The study of protein-protein interactions (PPIs) is important in understanding the function of proteins. However, it is still a challenge to investigate the transient protein-protein interaction by experiments. Hence, the computational prediction for...
BACKGROUND: The liquid-liquid phase separation (LLPS) of biomolecules in cell underpins the formation of membraneless organelles, which are the condensates of protein, nucleic acid, or both, and play critical roles in cellular function. Dysregulation...
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