The aim of virtual screening (VS) is to identify bioactive compounds through computational
means, by employing knowledge about the protein target (structure-based VS) or known …

The discovery of bioactive molecules is an expensive and time-consuming process and new
strategies are continuously searched for in order to optimize this process. Virtual Screening …

Introduction: Virtual screening (VS) has emerged as an important tool in identifying bioactive
compounds through computational means, by employing knowledge about the protein target …

Virtual screening methods are commonly used nowadays in drug discovery processes.
However, to ensure their reliability, they have to be carefully evaluated. The evaluation of …

Virtual screening consists of using computational tools to predict potentially bioactive
compounds from files containing large libraries of small molecules. Virtual screening is …

Virtual screening emerged as an important tool in our quest to access novel drug like
compounds. There are a wide range of comparable and contrasting methodological …

Virtual database screening allows for millions of chemical compounds to be computationally
selected based on structural complimentarity to known inhibitors or to a target binding site …

Virtual screening (VS) is presently a key component in the process of drug design and
development. VS is normally regarded as the selection of likely drug candidates from large …

How well do different classification methods perform in selecting the ligands of a protein
target out of large compound collections not used to train the model? Support vector …

Reports of successful applications of machine learning (ML) methods in structure-based
virtual screening (SBVS) are increasing. ML methods such as convolutional neural networks …