The reproducibility of experiments has been a long standing impediment for further scientific
progress. Computational methods have been instrumental in drug discovery efforts owing to …

The drug discovery process in general is a very resource intensive undertaking that has
existed for a very long time. In the last two decades, performing molecular simulations that …

Protein tyrosine phosphatase 1B (PTP1B), a major negative regulator of the insulin and
leptin signaling pathway, is a potential target for therapeutic intervention against diabetes …

Advancement of unparalleled data in bioinformatics over the years is a major concern for
storage and management. Such massive data must be handled efficiently to disseminate …

The paper reviews the use of the Hadoop platform in structural bioinformatics applications.
For structural bioinformatics, Hadoop provides a new framework to analyse large fractions of …

Background Structure-based virtual screening is an in-silico method to screen a target
receptor against a virtual molecular library. Applying docking-based screening to large …

In this paper, we give the current state of high‐throughput virtual screening. We describe a
case study of using a task‐parallel Message Passing Interface version of AutoDock4 to run a …

Virtual screening studies consists of applying successive filters to large groups of molecules,
called virtual libraries, in order to obtain a small number of hits. These hits, after going …

Traditional virtual screening in the grid needs chemists to upload small molecule files and
collect the results manually, which cannot implement docking and collection of results …

Virtual screening (VS) is a computational method used in the drug discovery process by
searching large libraries of small molecules to identify that represent leads for certain target …