Calculation of protein-ligand binding affinity is a cornerstone of drug discovery. Classic implicit solvent models, which have been widely used to accomplish this task, lack accuracy compared to experimental references. Emerging data-driven models, o...
The assignment of secondary structure elements in protein conformations is necessary to interpret a protein model that has been established by computational methods. The process essentially involves labeling the amino acid residues with H (Helix), E ...
The secondary structure of proteins is significant for studying the three-dimensional structure and functions of proteins. Several models from image understanding and natural language modeling have been successfully adapted in the protein sequence st...
Phosphorylation facilitates the regulation of all fundamental biological processes, which has triggered extensive research of protein kinases and their roles in human health and disease. In addition to their phosphotransferase activity, certain kinas...
The concept of molecular similarity has been commonly used in rational drug design, where structurally similar molecules are examined in molecular databases to retrieve functionally similar molecules. The most used conventional similarity methods use...
Breast cancer is an ancient disease recognized first by the Egyptians as early as 1600 BC. The first cancer-causing gene in a chicken tumor virus was found in 1970. The United States signed the National Cancer Act in 1971, authorizing federal funding...
Alzheimer's disease (AD) is the leading cause of age-related dementia, affecting over 5 million people in the United States and incurring a substantial global healthcare cost. Unfortunately, current treatments are only palliative and do not cure AD. ...
Many studies have clarified that microRNAs (miRNAs) are associated with many human diseases. Therefore, it is essential to predict potential miRNA-disease associations for disease pathogenesis and treatment. Numerous machine learning and deep learnin...
Semi-quantitative scoring is a method that is widely used to estimate the quantity of proteins on chromogen-labelled immunohistochemical (IHC) tissue sections. However, it suffers from several disadvantages, including its lack of objectivity and the ...
For any molecule, network, or process of interest, keeping up with new publications on these is becoming increasingly difficult. For many cellular processes, the amount molecules and their interactions that need to be considered can be very large. Au...