Prediction of chemical bioactivity and physical properties has been one of the most
important applications of statistical and more recently, machine learning and artificial …

Despite considerable progress in genome-and proteome-based high-throughput screening
methods and in rational drug design, the increase in approved drugs in the past decade did …

The eternal or ultimate goal of medicinal chemistry is to find most effective ways to treat
various diseases and extend human beings' life as long as possible. Human being is a …

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

Abstract Knowledge of subcellular locations of proteins is crucially important for in-depth
understanding their functions in a cell. With the explosive growth of protein sequences …

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

Computational methods to predict molecular properties regarding safety and toxicology
represent alternative approaches to expedite drug development, screen environmental …

Using graphic rules to deal with kinetic systems is an elegant approach by combining the
graph representation (schematic representation) and rigorous mathematical derivation. It …

Discriminating cell wall lytic enzymes from non lytic enzymes is a very important task for
curing bacterial infections. In this paper, based on Chou's amphiphilic pseudo amino acid …

The integration of early ADMET (absorption, distribution, metabolism, excretion and toxicity)
profiling, or simply prediction, of'lead'molecules to speed-up the'lead'selection further for …