Computer-aided drug discovery/design methods have played a major role in the
development of therapeutically important small molecules for over three decades. These …

Structure-based drug discovery (SBDD) is becoming an essential tool in assisting fast and
cost-efficient lead discovery and optimization. The application of rational, structure-based …

Similarity is a subjective and multifaceted concept, regardless of whether compounds or any
other objects are considered. Despite its intrinsically subjective nature, attempts to quantify …

Virtual screening is a much discussed topic in chemoinformatics and medicinal chemistry,
and widely applied in pharmaceutical research. Here, we provide an in-depth analysis of …

The Ras superfamily of small GTPases are guanine‐nucleotide‐dependent switches
essential for numerous cellular processes. Mutations or dysregulation of these proteins are …

This focused review aims to summarize recent developments in the processes involving
additions of secondary propargylamines to various heteroallenes and subsequent transition …

Introduction: Support vector machines (SVMs) are supervised machine learning algorithms
for binary class label prediction and regression-based prediction of property values. In …

Virtual screening has played a significant role in the discovery of small molecule inhibitors of
therapeutic targets in last two decades. Various ligand and structure-based virtual screening …

A large-scale similarity search investigation has been carried out on 266 well-defined
compound activity classes extracted from the ChEMBL database. The analysis was …

Signaling by ErbB receptors requires the activation of their cytoplasmic kinase domains,
which is initiated by ligand binding to the receptor ectodomains. Cytoplasmic factors …