-

                        



                  4D-QSAR IN DRUG DESIGN

Computational methods play a crucial role in modern medicinal chemistry, presenting a unique potential for transforming the early phases of drug research, particularly in terms of time and cost savings. Most of the techniques used in structure-based drug design have experienced significant improvements in the past few years, resulting in a remarkable enhancement of the speed and the efficacy of this approach. The successful application of 4D-QSAR models to generate 3D pharmacophores of ligand-receptor data sets, to analyze and design of virtual libraries, showing that it can be a powerful tool in the early stages of drug discovery process. 4D-QSAR analysis can also be applied to non-medicinal chemistry and biological problems. One such example in materials science is to predict how chelators will bind metal ions both in solution and on surfaces. The practical applications are to design chelators that selectively remove specific ions from solutions and surfaces. Real world examples are keeping the walls of the tanks of hot water heater clean, swimming pool liners clean and making 'hard' water 'softer' by removing divalent ions like Ca++.
4D-QSAR:
As an evolution of Molecular Shape Analysis (MSA)], 4D-QSAR formalism, which includes the conformational flexibility and the freedom of alignment by ensemble averaging in the conventional 3dimensional descriptors found in old 3D-QSAR methods. Thus the 4th Dimension. of the method ensemble sampling the spatial features of the members of a training set.
The grid cell occupancy descriptors are generated for a number of different atom types, called interaction pharmacophore elements, IPEs. These IPEs, defined as “any type”, “nonpolar”, “polar-positive charge”, “polar-negative charge”, “hydrogen bond acceptor”, “hydrogen bond donor”, and “aromatic”, correspond to the interactions that may occur in the active site, and are related to the pharmacophore groups. IPEs are related to the descriptors nature in 4D-QSAR analysis. The sampling process allows the construction of optimized dynamic spatial QSAR models in the form of 3D pharmacophores, which are dependent on conformation, alignment, and pharmacophore grouping.
Quantitative structure-activity relationships (QSAR) play a vital role in modern drug design, since they represent a much cheaper and rapid alternative to the medium throughput in vitro and low throughput in vivo assays which are generally restricted to later in the discovery cascade. One would say that nowadays no drug is developed without previous QSAR analyses.

For more details join us @ https://drug-chemistry.pharmaceuticalconferences.com/






Comments

Post a Comment

Popular posts from this blog

Nanomedicine & Women’s Health

-
Image
Nanomedicine have the potential to revolutionize the diagnosis, prevention, and treatment of a range of conditions and diseases affecting women’s health Nanomedicine is the application of  nanotechnology  in the field of medicine with a view to enhancing the diagnosis and treatment of various diseases. Nanotechnology is already involved in a range of biomedical applications including drug and vaccine delivery, diagnostic imaging, nanosensor diagnostics, nano-enabled therapies, and tissue engineering. A growing recognition of the specific health care requirements of women has resulted in the proposed organizational changes in the provision of health care, focusing predominantly on a life course approach to women’s health care. As our understanding of the benefits of nanomaterial-based agents and diagnostics continues to grow in terms of selectivity, sensitivity, affinity, and detection limits, there is a widespread anticipation that nanotechnology will play an increasing rol
Read more

Drug Development with Translational Pharmaceutics

-
Image
As the   pharmaceutical   industry faces increasing pressure to accelerate drug development, many contract development organizations are recommending early development programs.   Scientists discussed the current roadblocks in the traditional   drug development   process and explains how productivity can be improved and timelines shortened by implementing a new approach the company refers to as Translational Pharmaceutics.   Be the part of   20th World Conference on Pharmaceutical Chemistry and Drug Design   in Dubai, UAE during September 03-05, 2018. Describe the state of affairs of researches, thesis, projects and enlighten us with your innovation and meet pharmacists, apothecaries, druggists, scientists, experts and technologists. https://drug-chemistry.pharmaceuticalconferences.com There are many factors that can delay the development and eventual commercialization of   novel therapeutics . One of the most intractable factors is the conventional trial-and-error approach
Read more

20th World Conference on Pharmaceutical Chemistry and Drug Design

-
Image
Drug design is an inventive process of medication discovered by biological target. It is also known as rational drug design or rational design. The drug is most commonly an organic small molecule that activates or inhibits the function of a biomolecule such as a protein, which in turn results in a therapeutic benefit to the patient. In the most basic sense. Drug design relies on the knowledge of the three-dimensional structure of bioactive sites. The drug is an active molecule, when it is predicament to target site it can either inhibit or activate the function of a biomolecule which effects in therapeutic benefit. The main objective in drug design is to foresee whether a given particle will bind to a target and if so how unequivocally. Molecular mechanics or molecular dynamics are regularly used to predict the conformation of the little particle and to model conformational changes in the biological targets that may happen when the little molecules ties to it.   The us
Read more