English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

Structure-based drug design is a rational approach for drug discovery based on understanding of the three dimensional structural interactions between a target protein and the drug-like ligands. The underlying premise is that good drug-like molecules must possess structural and chemical features complementary to that of the target receptor, which is usually a protein involved in the disease process. The process first involves identification of the protein target that is of interest. The structure of the target protein is then determined using experimental procedures like NMR, X-ray crystallography or computational approaches like homology modeling. After determining the structure of the target, the structural knowledge is used to systematically search the chemical space for compounds (or ligands) that would bind to the protein in the desired binding mode using docking techniques. These compounds are scored and ranked using scoring functions that take into account factors that could influence the nature of the binding such as steric and electrochemical interactions, exposed surface area, molecular weight, etc. The challenge in the search for the desired ligands is the ability to accurately model and analyze the protein-ligand binding by understanding the structural and chemical characteristics of the protein’s binding site from theory, computation and experiment. The amount of protein-ligand structural data available in public domain and corporate databanks increased exponentially during the last two decades due to significant advances in high throughput experimental techniques and computation power. In addition, there are many more structures that remain undisclosed due to proprietary interests. It is expected to have many more X-ray crystal structures to be available in the near future due to advances in high-throughput techniques and other experimental sophistications. In addition, there are also structures that are computationally generated through docking, or similar techniques. A typical virtual chemical library screen could generate a library of structures containing thousands to millions of small molecules docked onto a target protein in silico (Lyne, 2002). As discussed before the key to success in the rational drug design process is the proper understanding of the receptor site and the mode(s) in which ligands bind to the receptor by leveraging the available structural data. Traditionally, this is done by making logical deductions after visually inspecting the protein ligand complex on a computer or sometimes

Understanding Protein-Ligand Interactions Using Simulated Annealing in Dimensionally Reduced Fingerprint Representation