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Drug Discovery: Overview

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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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Novel 3D/VR Interactive Environment for MD Simulations, Visualization and Analysis

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Applying high-performance computing in drug discovery and molecular simulation.

Tingting Liu¹, Dong Lu¹, Hao Zhang¹

¹State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China.

National Science Review

|April 15, 2020

Summary

This summary is machine-generated.

High-performance computing (HPC) accelerates drug discovery in China, driving advancements in virtual screening, molecular simulation, and protein folding. Future applications in precision medicine are also explored.

Keywords:

computational drug discovery and design high-performance computing molecular dynamics simulation protein folding virtual screening

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Area of Science:

Computational chemistry and biology
Pharmacology
Bioinformatics

Background:

High-performance computing (HPC) and supercomputers have seen significant advancements in China.
Computational drug discovery and design, integrating pharmaceutical chemistry and computational biology, is a key area in drug R&D.
This field receives substantial financial support from the Chinese government, fostering innovation.

Purpose of the Study:

To review the application of HPC in drug discovery and molecular simulation at the Chinese Academy of Sciences.
To highlight achievements in virtual drug screening, molecular dynamics simulation, and protein folding.
To discuss the future potential of HPC in precision medicine.

Main Methods:

Review of computational drug discovery and design methodologies.
Analysis of HPC applications in molecular simulation techniques.
Examination of software and database developments in the field.

Main Results:

Development of novel algorithms, software, and databases for drug design.
Successful application of HPC in virtual drug screening and molecular dynamics simulations.
Advancements in protein folding studies using computational approaches.

Conclusions:

HPC is a critical enabler of modern drug discovery and molecular simulation in China.
Significant progress has been made at the Chinese Academy of Sciences in applying HPC to pharmaceutical research.
HPC holds considerable promise for future advancements in precision medicine.