Molecular docking is a computational method for predicting the placement of ligands in the
binding sites of their receptor (s). In this review, we discuss the methodological …

Designing functional molecules with desirable properties is often a challenging, multi-
objective optimization. For decades, there have been computational approaches to facilitate …

Compound repurposing is an important strategy for the identification of effective treatment
options against SARS-CoV-2 infection and COVID-19 disease. In this regard, SARS-CoV-2 …

Drug discovery is the most expensive, time-demanding, and challenging project in
biopharmaceutical companies which aims at the identification and optimization of lead …

This work introduces Mashup, a novel strategy to leverage serverless computing model for
executing scientific workflows in a hybrid fashion by taking advantage of both the traditional …

Abstract Structure generators are widely used in de novo design studies and their
performance substantially influences an outcome. Approaches based on the deep learning …

Recent advances in structural biology and computational techniques have revealed
allosteric mechanisms for an abundance of targets leading to the establishment of rational …

Worldwide, there are intensive efforts to identify repurposed drugs as potential therapies
against SARS-CoV-2 infection and the associated COVID-19 disease. To date, the anti …

Computer-aided drug design (CADD) has become an effective tool for the development of
therapeutics. CADD approaches parallelly assist the main drug discovery pipeline in many …

For several decades, hit identification for drug discovery has been facilitated by
developments in both fragment‐based and high‐throughput screening technologies …