MOTIVATION: Accurately predicting protein secondary structure and relative solvent accessibility is important for the study of protein evolution, structure and an early-stage component of typical protein 3D structure prediction pipelines.
MOTIVATION: The identification of compound-protein interactions (CPIs) is an essential step in the process of drug discovery. The experimental determination of CPIs is known for a large amount of funds and time it consumes. Computational model has th...
Accurate identification of drug-target interactions (DTIs) plays a crucial role in drug discovery. Compared with traditional experimental methods that are labor-intensive and time-consuming, computational methods are more and more popular in recent y...
Protein secretion has a pivotal role in many biological processes and is particularly important for intercellular communication, from the cytoplasm to the host or external environment. Gram-positive bacteria can secrete proteins through multiple secr...
MOTIVATION: Effective computational methods to predict drug-protein interactions (DPIs) are vital for drug discovery in reducing the time and cost of drug development. Recent DPI prediction methods mainly exploit graph data composed of multiple kinds...
MOTIVATION: Protein-protein interactions (PPIs) are central to most biological processes. However, reliable identification of PPI sites using conventional experimental methods is slow and expensive. Therefore, great efforts are being put into computa...
Accurate simulation of protein folding is a unique challenge in understanding the physical process of protein folding, with important implications for protein design and drug discovery. Molecular dynamics simulation strongly requires advanced force f...
Spatial structures of proteins are closely related to protein functions. Integrating protein structures improves the performance of protein-protein interaction (PPI) prediction. However, the limited quantity of known protein structures restricts the ...
Frontiers in bioscience (Landmark edition)
Mar 5, 2022
BACKGROUND: Lipocalin belongs to the calcyin family, and its sequence length is generally between 165 and 200 residues. They are mainly stable and multifunctional extracellular proteins. Lipocalin plays an important role in several stress responses a...
MOTIVATION: Recently, peptides have emerged as a promising class of pharmaceuticals for various diseases treatment poised between traditional small molecule drugs and therapeutic proteins. However, one of the key bottlenecks preventing them from ther...
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