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 BAI1,*(),Yang ZHANG3,Lingling JIN1,Xiaojun YAO2,4   

  1. 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)

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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