Computer aided drug design success and limitations

  • What are the advantages of computer-aided drug design?

    Advantages of CADD
    For experimental testing, smaller set of compounds are selected from large compound libraries. (ii) Drug metabolism and pharmacokinetics (DMPK) properties like absorption, distribution, metabolism, excretion and the potential for toxicity (ADMET) are increased by optimization of lead compounds. (iii).

  • What are the challenges of computational drug design?

    In this context, CADD methods face challenges linked to multi-target property predictions and exploring protein-protein interactions.
    Better computational methods are required to detect druggable allosteric sites, binding pockets, and transient binding sites to discover novel drugs..

  • What are the limitations of docking?

    One of the most significant limitations in docking is that it is typically performed while keeping the protein surface rigid, which prevents consideration of the effects of induced-fit within the binding site..

  • What is a major limitation of docking?

    One of the most significant limitations in docking is that it is typically performed while keeping the protein surface rigid, which prevents consideration of the effects of induced-fit within the binding site..

  • Why computer assisted drug design is more effective than rational drug design?

    CADD basically relies on the computer modeling and predicting applications, such as computational system pharmacology (CSP) is one of the important methods of CADD that helps to understand and predict the behavior of selected compound or drug with respect to biological systems, and highly significant later for the drug .

  • In this context, CADD methods face challenges linked to multi-target property predictions and exploring protein-protein interactions.
    Better computational methods are required to detect druggable allosteric sites, binding pockets, and transient binding sites to discover novel drugs.
  • One of the most significant limitations in docking is that it is typically performed while keeping the protein surface rigid, which prevents consideration of the effects of induced-fit within the binding site.
Success of computer aided drug designing depends on the accuracy of modeled structure, accuracy of tools used for predicting binding site, performance of docking algorithms, correctness in mapping the pharmacophore, accuracy of energy minimization and simulation algorithms, reliability of ADME and toxicity prediction

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