In the field of computational aided drug design optimization and minimisation are often used
Optimization is about searching for the best whereas, minimizing is about finding the least.
https://www.researchgate.net/post/Optimization_Minimization_and_Relaxation
https://math.stackexchange.com/questions/1427955/what-is-the-difference-between-optimizing-and-minimising
Boris Davy Bekono
In the drug design field, you need to find a potential lead compound for identifying the best target; thus the process is comprised of synthesis and characterization of a possible drug to interact with the specific target with its distinctive structure. This is the process of optimization or structure optimization .
However, minimization, which has various procedures (some computational chemistry methods), is the process done by manifold algorithms and conjugate gradients in order to choose an effective and potential drug to bind the target.
The whole of these topics are discussed in SAR and QSAR.
You can also read the below article:
Optimum can be either a minimum or a maximum depending on what system you are looking at and what variable you want to control. Minimization looks only to assess the impact of the minimum setting of the variable, perhaps to minimize the overall cost.
Hello
Optimizing is about to find the best while minimizing is about to find the least.
Minimization is getting the most stable conformation. for example using MOE software, after generating your 3D structure you must do minimization by clicking minimization on the standard bar on the MOE window.
In the field of computational chemistry, optimization is the process of finding an arrangement in space of a collection of atoms that represents a local energy minimum or in other words where the net inter-atomic force on each atom is close to zero these process lead to energy minimization ( i e we are doing optimization to minimize the energy ) which is favorable to the stability.
The procedure of optimization of a molecule's conformation, e.g. the bioactive small molecule in a target site implies exploring the lowest energy confirmed a with respect to the binding sure atoms. Thus, optimization of a chemical structure also means looking for the lowest energy structures. There are several algorithms and methods to do this, ranging from simple forcefield approaches to more expensive ab initio methods. The success would depends on the starting structure and conformational search algorithm. Therefore, the terms geometry optimization and energy minimization can be used interchangeably, although the geometry optimization is a lot more applicable when using ab initio methods.
Hi ...
We do minimization for getting a stable conformation where as optimization is finding the best minimized one.
Thank you
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