In rational drug design, the concept of molecular similarity searching is frequently used to
identify molecules with similar functionalities by looking up structurally related molecules in …

Determining and modeling the possible behaviour and actions of molecules requires
investigating the basic structural features and physicochemical properties that determine …

Nearest neighbor-based similarity searching is a common task in chemistry, with notable
use cases in drug discovery. Yet, some of the most commonly used approaches for this task …

Information technology has become an integral aspect of the drug development process.
The virtual screening process (VS) is a computational technique for screening chemical …

Devices connected to the Internet of Things are expanding quickly and producing tons of
data. Simultaneously, malicious attempts to gain access to sensitive data or disrupt networks …

We review the utility and application of artificial intelligence (AI) and machine learning (ML)
at various process scales in this work, from molecules and reactions to materials to …

Across life sciences, the steadily and rapidly increasing amount of data provide new
opportunities for advancing knowledge and represent a key driver of emerging technological …

Pattern identification (PI) is a diagnostic method used in Traditional East Asian medicine
(TEAM) to select appropriate and personalized acupuncture points and herbal medicines for …

Computer-assisted drug design (CADD), known as molecular modeling (MM) and
sometimes called in silico methods, provides a quick and valid way for scientific research on …

In recent years, deep learning methodologies have afforded unparalleled computational
advancements, from artistic generation and self-driving cars, to voice assistants and …