Motivation: Molecular representation for small molecules has been routinely used in
QSAR/SAR, virtual screening, database search, ranking, drug ADME/T prediction and other …

Antioxidative peptides have attracted increasing attention from researchers because of their
antioxidant properties as natural materials in functional food and for applications in …

Addiction is a chronic, relapsing disease of the brain that includes drug-induced compulsive
seeking behavior and consumption of drugs. Dopamine (DA) is considered to be critical in …

4-Thiazolidinone is a promising scaffold for the search of new potential antibacterial,
antiviral, antidiabetic and anticancer agents etc. SAR analysis of the most potent compounds …

Owing to their unique functions in regulating glucose, lipid and cholesterol metabolism,
PPARs (peroxisome proliferator-activated receptors) have drawn special attention for …

Given a compound, how can we effectively predict its biological function? It is a
fundamentally important problem because the information thus obtained may benefit the …

There are many drugs described with very different affinity to a large number of receptors. In
this work, we selected drug− receptor pairs (DRPs) of affinity/nonaffinity drugs to …

Protein tyrosine phosphatases 1B (PTP1B) is a major negative regulator of both insulin and
leptin signaling pathways. In view of this, it becomes an important target for drug …

Toxicity evaluation is an extremely important process during drug development. It is usually
initiated by experiments on animals, which is time-consuming and costly. To speed up such …

Many drugs with very different affinity to a large number of receptors are described. Thus, in
this work, we selected drug− target pairs (DTPs/nDTPs) of drugs with high affinity/nonaffinity …