Molecular Modeling and Drug Design

Molecular modelling has develop into a beneficial and essential tool to medicinal chemists in the drug design action. Molecular modelling characterize the generation, manipulation or image of three-dimensional structures of molecules and combine physico-chemical properties. It associates a range of computerized technologies based on theoretical chemistry approch and experimental data to anticipate molecular and biological properties. Structure based drug discovery is basic to the able development of therapeutic agents and to the considerate of metabolic processes. The traditional way of drug discovery is the experimental screening of large number of libraries of chemicals against a biological target (high-throughput screening or HTS) for describing novel lead compounds.

Relevant Conferences:

7th International Conference & Expo on Proteomics during October 24-26, 2016 Rome, Italy; International Conference on Protein Engineering during October 26-28, 2015 Chicago, USA; 2nd International Conference on Genetic & Protein Engineering during November 14-16, 2016 Atlanta, USA; 2nd International Conference on Current Trends in Mass Spectrometry during May 09-11, 2016 Chicago, USA; 7th Conference on Biomarkers and Clinical Research during November 28-30, 2016 Baltimore, USA; 10th Annual European Proteomics Association Congress Istanbul during June 21-25, 2016; 14th HUPO Congress during October 27, 2015 Canada; 8th Proteomics & Bioinformatics Conference during March 30-31, 2016 Turkey; Top-Down Mass Spectrometry Meeting during September 21-22, 2015 Austria; Systems Biology & Proteomics Conference, during April 3, 2016 San Diego, USA.

The genetic function approximation (GFA) algorithm offers a new approach to the problem of building quantitative structure-activity relationship (QSAR) and quantitative structure-property relationship (QSPR) models. Molecular dynamics (MD) is a computer simulation method for studying the physical movements of atoms and molecules, and is thus a type of N-body simulation. Drug discovery is the process through which potential new medicines are identified. It involves a wide range of scientific disciplines, including biology, chemistry and pharmacology. Targeted drug delivery, sometimes called smart drug delivery, is a method of delivering medication to a patient in a manner that increases the concentration of the medication in some parts of the body relative to others. Gene therapy is an experimental technique that uses genes to treat or prevent disease. Docking is a method which predicts the preferred orientation of one molecule to a second when bound to each other to form a stable complex.

  • Genetic function approximation to QSAR
  • Molecular dynamics and density-functional theory
  • Molecular mechanisms of DNA damage repair
  • Development of novel therapeutic agents
  • Chemistry on drug discovery
  • Targeted drug delivery and gene therapy
  • Molecular docking studies

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