Molecular Modeling and Drug Design Techniques in Microbial Drug Discovery

  • Chandrabose Selvaraj


Bacterial infection and its resistance have become a major human health concern worldwide, and the number of resistant bacteria is increasing daily. Hence, antibacterial agents should possess the capability of treating resistant infections and have novel mode of action. Conventional drug development approaches are time-consuming and involve huge investments, and they frequently result in failure at the clinical trial phase due side effects. Modern computational approaches are an alternative to conventional modes and are the most effective, greatly improving on the former drug target identification and optimization of the lead compound. In this chapter, we focus on the advent of a few such computational approaches and the classical methods they aid in the identification of potential lead molecules. These techniques may be used as a resource to complement drug discovery programs for novel antibiotic discovery.


Microbial resistance Drug Target Multi Drug Resistance Molecular Dynamics Molecular Modeling Ligand Based Screening High Throughput Screening 



Antimicrobial resistance


Basic Local Alignment Search Tool


Computer aided drug designing




Coarse-grained molecular dynamics


Chemistry at Harvard Macromolecular Mechanics


Comparative molecular field analysis


Comparative molecular similarity indices analysis




Density functional theory


Dissipative particle dynamics


Extended spectrum β-lactamases


Food and Drug Administration


Free-energy perturbation method


Genetic algorithms


Glycopeptides-intermediately-resistant S. aureus


Graphical processor unit


High throughput screening


International Union of Pure and Applied Chemistry




Ligand-based drug design


Ligand-based virtual screening


Molecular dynamics


Multi-drug resistance


Staphylococcus aureus resistant to methicillin


National Center for Biotechnology Information


Nuclear magnetic resonance


Principle component analysis


Polymerase chain reaction




Partial least squares


Quantum mechanics/molecular mechanics


Quantitative structure-activity relationship




Structure-based drug design


Structure-based virtual screening


Sequence identity






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Copyright information

© Springer Nature Switzerland AG 2019

Authors and Affiliations

  • Chandrabose Selvaraj
    • 1
  1. 1.School of Basic Sciences, Indian Institute of Technology, MandiKamandIndia

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