The discovery and advances of medicines may be considered as the ultimate relevant
translational science effort that adds to human invulnerability and happiness. But advancing …

This review provides the feasible literature on drug discovery through ML tools and
techniques that are enforced in every phase of drug development to accelerate the research …

Thanks to the fast improvement of the computing power and the rapid development of the
computational chemistry and biology, the computer-aided drug design techniques have …

The design and synthesis of materials with useful, novel properties is one of the most active
areas of contemporary science, generating a veritable explosion of scientific activity in areas …

In recent years, structure− activity relationships (SARs) have increasingly been studied
through mining of large compound data sets, leading to a renaissance of the activity …

The success of ligand-based virtual-screening calculations is influenced highly by the nature
of target-specific structure–activity relationships. This might pose severe constraints on the …

Motivation Molecular property prediction is a hot topic in recent years. Existing graph-based
models ignore the hierarchical structures of molecules. According to the knowledge of …

Similarity searching is one of the traditional and most widely applied approaches in
chemical and pharmaceutical research to select compounds with desired properties from …

Computer-Aided Drug Designing (CADD) has gained a wide popularity among biologists
and chemists as a part of interdisciplinary drug discovery approach. It plays a vital role in the …

This paper provides an overview of recently developed two dimensional (2D) fragment-
based QSAR methods as well as other multi-dimensional approaches. In particular, we …