Computer-aided drug design methods

  • What are computational methods in pharmacology?

    Computational pharmacology uses in silico techniques to better understand and predict how drugs affect biological systems, which can, in turn, improve clinical use, avoid unwanted side effects, and guide the selection and development of better treatments..

  • What are the computational methods applied to rational drug design?

    Some of the main methodologies for these studies are: Molecular Docking, de novo design, Virtual Screening (VS), Quantitative structure-activity relationships (QSAR), Molecular Dynamics simulation (MDs) and Molecular Modeling (MM) [8]..

  • Computer aided drug designing workshop will provide hands on training on structure and target based design, molecular modeling, quantum mechanics, drug likeness properties, QSAR and pharmacokinetic and dynamics.
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].

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