Schrödinger药物虚拟筛选流程模块在大学生物和化学信息学教学中的应用

doi:10.3866/PKU.DXHX201801023

University Chemistry ›› 2018, Vol. 33 ›› Issue (5): 66-71.doi: 10.3866/PKU.DXHX201801023

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Applying Virtual Drug Screening Workflow Module of Schrödinger into College Bioinformatics and Chemoinformatics Teaching

Qifeng BAI^1,*(),Yang ZHANG³,Lingling JIN¹,Xiaojun YAO^2,⁴

¹ School of Basic Medical Sciences, Lanzhou University, Lanzhou 730000, P. R. China
² College of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou 730000, P. R. China
³ Office of Cybersecurity and Information, Lanzhou University, Lanzhou 730000, P. R. China
⁴ State Key Laboratory of Quality Research in Chinese Medicine, Macau University of Science and Technology, Macau 999078, P. R. China

Received:2018-01-15 Published:2018-05-18
Contact: Qifeng BAI E-mail:qifengbai@yeah.net
Supported by:
国家自然科学基金青年项目(21605066);兰州大学中央高校基本科研业务费专项资金(lzujbky-2017-122);CERNET InnovationProject(NGII20160513)

Abstract

Abstract:

This paper introduces the basic principle and workflow of virtual screening of drugs in Schrödinger. In combination with the college bioinformatics and chemoinformatics course, it illustrates the principle and usage method of protein preparation, Lipinski's Rule of Five, ADME, Pan-assay Interference Compounds (PAINS), high throughput virtual screening, standard precision screening, extra precision screening and score ranking of MM/GBSA. The Schrödinger can be demonstrated to improve students' understanding of protein structure, molecular conformation, virtual drug screening and computer-aided molecular design in the college bioinformatics and chemoinformatics teaching. Due to the friendly graphical interface, Schrödinger can give students the intuitive experience and enrich the college course. In addition, Schrödinger has a good application value in the drug design field. It can reduce the cost of drug screening and improve the efficiency of drug discovery.

Key words: Schrödinger, Glide, Virtual screening, Molecular docking

MSC2000:

Qifeng BAI,Yang ZHANG,Lingling JIN,Xiaojun YAO. Applying Virtual Drug Screening Workflow Module of Schrödinger into College Bioinformatics and Chemoinformatics Teaching[J].University Chemistry, 2018, 33(5): 66-71.

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Applying Virtual Drug Screening Workflow Module of Schrödinger into College Bioinformatics and Chemoinformatics Teaching

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