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Drug Discovery: Overview

Drug Discovery: Overview

Drug discovery is a multifaceted process involving extensive screening, testing, and optimization of lead compounds to identify potential new drugs for therapeutic use. It combines several approaches, including screening large numbers of natural products, chemical modification of known active molecules, identification of new drug targets, and rational design based on biological mechanisms and drug-receptor structure. These approaches are carried out in both academic research laboratories and...

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Developing science gateways for drug discovery in a grid environment.

Horacio Pérez-Sánchez¹, Vahid Rezaei², Vitaliy Mezhuyev³

¹Bioinformatics and High Performance Computing Research Group (BIO-HPC), Computer Engineering Department, Universidad Catolica San Antonio de Murcia (UCAM), Murcia, Spain.

|August 23, 2016

Summary

This summary is machine-generated.

This study introduces a new tool for high-throughput virtual screening, accelerating drug discovery. The system simplifies complex computational workflows for life science researchers using distributed computing.

Keywords:

Drug discovery FlexScreen High performance computing Science gateways Virtual screening

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Area of Science:

Computational chemistry
Drug discovery
Bioinformatics

Background:

In silico screening methods are crucial for identifying novel drug candidates.
Increasing complexity and cost of computational methods pose challenges for researchers.
Need for accessible tools for high-throughput virtual screening on distributed resources.

Purpose of the Study:

To develop a user-friendly tool for large-scale virtual screening.
To enhance the efficiency of drug discovery pipelines.
To enable the use of distributed computing for complex screening tasks.

Main Methods:

Integration of the FlexScreen biophysics-based drug-screening program.
Development of a service based on Pipeline Pilot and Simple Object Access Protocol.
Creation of a graphical user interface for workflow construction.

Main Results:

The integrated system facilitates large-scale parallel screening.
The service is reusable within scientific workflows.
Accelerated throughput by several orders of magnitude achieved.

Conclusions:

The implemented system provides an accessible solution for high-throughput virtual screening.
It enables the execution of complex workflows on distributed computing resources.
This accelerates the discovery of novel compounds for disease treatment.