Latest trends in structure based drug design with protein targets.

Structure based drug designing is an important endeavor in the field of structural bioinformatics. Previously the entire process was dependent on the wet-lab experiments to build libraries of ligand molecules. And the molecules used to be tested to determine their binding efficacies with protein target. However, the entire process is very lengthy and above all highly expensive. With the advent of supercomputers and increasing computational powers, the search process for finding suitable ligand molecules against target proteins have become more streamlined and cost-effective. Now the entire ligand search process is performed in-silico with the help of the techniques of virtual screening, molecular docking simulations and molecular dynamics studies. In the present chapter, a brief overview of the computational techniques involved in structure based drug designing is presented with a special emphasis on the thermodynamic principles behind the molecular interactions.

Background:

Structure based drug designing is an important endeavor in the field of structural bioinformatics. Previously the entire process was dependent on the wet-lab experiments to build libraries of ligand molecules. And the molecules used to be tested to determine their binding efficacies with protein target. However, the entire process is very lengthy and above all highly expensive.

Methods:

With the advent of supercomputers and increasing computational powers, the search process for finding suitable ligand molecules against target proteins have become more streamlined and cost-effective. Now the entire ligand search process is performed in-silico with the help of the techniques of virtual screening, molecular docking simulations and molecular dynamics studies. In the present chapter, a brief overview of the computational techniques involved in structure based drug designing is presented with a special emphasis on the thermodynamic principles behind the molecular interactions.

Results:

The text does not present specific experimental results; it describes a chapter that provides a brief overview of computational techniques with emphasis on thermodynamic principles.

Data Summary:

No quantitative results or key statistics are provided in the extracted text.

Conclusions:

With the advent of supercomputers and increasing computational powers, the search process for finding suitable ligand molecules against target proteins have become more streamlined and cost-effective. The chapter presents an overview of the computational techniques involved in structure based drug designing with a special emphasis on the thermodynamic principles behind the molecular interactions.

Practical Significance:

The computational techniques of virtual screening, molecular docking simulations and molecular dynamics studies are used to perform the entire ligand search process in-silico, making the search for suitable ligand molecules against target proteins more streamlined and cost-effective for real-world drug design applications.