Computer-aided drug design quantum-mechanical methods for biological problems

  • What is computer-aided drug design in biotechnology?

    Computer-Aided Drug Design (CADD) strategies have become indispensable tools in modern drug discovery and development.
    Besides academia, large and small-sized pharmaceutical and biotechnology companies have been using intelligent software to assist in the discovery or optimization of bioactive compounds..

  • What is the application of quantum mechanics in CADD?

    This has spurred the development of QM methods for many computer-aided drug-discovery problems, such as describing molecular interactions, providing estimates of binding affinities, determining ligand energies, refining molecular geometries, scoring of docked protein–ligand poses, describing molecular similarity, and .

  • What is the role of bioinformatics in computer-aided drug design?

    In drug discovery, bioinformatics uses molecular data to compare carriers exhibiting disease symptoms with normal control groups, intending to link disease symptoms to factors modulating gene expression, identifying drug targets that can restore cellular functions and/or induce apoptosis of diseased cells, predicting .

  • What is the role of quantum mechanics in drug design?

    QM methods offer the ability to provide an accurate representation of ligands and proteins where MM parameterization struggles.
    QM approaches hold promise in addressing pharmacological problems on the time scale demanded by drug-discovery research..

  • Why is quantum mechanics important in drug design?

    Quantum mechanics (QM) is an essential tool in CADD research.
    High-throughput in silico screening of ligand binding (such as docking or QSAR) can significant reduce the time required for compound discovery and optimization.
    However, these rapid methods often lack the accuracy in exploring the binding mechanism details..

  • Computer-aided drug design (CADD) includes a large group of theoretical and computational approaches that are part of modern drug discovery.
    These methods include molecular modeling, chemoinformatics, bioinformatics, and other theoretical disciplines [11].
  • In drug discovery, bioinformatics uses molecular data to compare carriers exhibiting disease symptoms with normal control groups, intending to link disease symptoms to factors modulating gene expression, identifying drug targets that can restore cellular functions and/or induce apoptosis of diseased cells, predicting
  • Quantum mechanics allows the calculation of properties and behaviour of physical systems.
    It is typically applied to microscopic systems: molecules, atoms and sub-atomic particles.
Diverse use of QM, QM/MM and ML methods in CADD applications, including structure-based drug design (SBDD), X-ray refinement based on differences between 
The use of QM in computer aided drug design [1] (CADD) has been evolving over the past several decades [2,3]. The early focus in quantum mechanics (QM) was on 

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