Computer-aided drug design (CADD) is one of the pivotal approaches to contemporary pre-
clinical drug discovery, and various computational techniques and software programs are …

Abstract Structure-based virtual screening (SBVS) via docking has been used to discover
active molecules for a range of therapeutic targets. Chemical and protein data sets that …

Structure-based virtual screening (VS) is a widely used approach that employs the
knowledge of the three-dimensional structure of the target of interest in the design of new …

The global spread of COVID-19 has raised the importance of pharmaceutical drug
development as intractable and hot research. Developing new drug molecules to overcome …

Protein–peptide interactions play a crucial role in many cellular and biological functions,
which justify the increasing interest in the development of peptide-based drugs. However …

Over the past few decades, the number of available structural bioinformatics pipelines,
libraries, plugins, web resources and software has increased exponentially and become …

Recent research in drug discovery dealing with many faces difficulties, including
development of new drugs during disease outbreak and drug resistance due to rapidly …

Molecular docking predicts whether and how small molecules bind to a macromolecular
target using a suitable 3D structure. Scoring functions for structure‐based virtual screening …

We discuss how data unbiasing and simple methods such as protein-ligand Interaction
FingerPrint (IFP) can overestimate virtual screening performance. We also show that IFP is …

Introduction: Chagas disease (CD) is a neglected disease caused by the protozoan parasite
Trypanosoma cruzi. In terms of novel drug discovery, there has been no progress since the …