By Celerino Abad-Zapatero
The objective of Ligand potency Indices for Drug Discovery: in the direction of an Atlas-Guided Paradigm is to introduce in a concise and self-contained shape the suggestions, rules, purposes and examples of efficiency-driven drug discovery to the biomedical group at huge. The e-book emphasizes using 'new variables' and extra aim numerical ways to force drug discovery in an encompassing approach. those 'new variables' are in accordance with Ligand potency Indices (LEIs) formulated in a fashion that enables mapping Chemico-Biological house (CBS) in an Atlas-like illustration. It offers a realistic and well timed dialogue of the thoughts, principles, functions and examples of efficiency-driven drug discovery. This ebook emphasizes using a graphical illustration and goal numerical how to force drug discovery extra successfully. It offers the definition of LEIs and the corresponding potency planes inside an atlas-like setting to supply a strong graphical and numerical framework for medicinal chemists and drug-discoverers.
- Provides a realistic and well timed dialogue of the options, rules, functions and examples of efficiency-driven drug discovery
- Emphasizes using ‘new variables’ and extra target numerical how to force faster and more desirable drug discovery
- Presents the definition of Ligand potency Indices (LEIs) and the corresponding potency planes as key suggestions to supply a graphical and numerical framework
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Additional resources for Ligand Efficiency Indices for Drug Discovery. Towards an Atlas-Guided Paradigm
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The observation that on average smaller ligands have greater efficiencies than larger ligands has now been amply documented51, with a dramatic decrease between 10 and 25 NHAs. They proposed two causes for this effect. Firstly, deterioration of the quality of fit between the ligand and the pocket within the target, as the ligands increase in size. Secondly, reduction in the PSA of the ligand (on a per atom basis), as the size increases. Although the first cause seems most likely correct, the second one can be questioned for large flexible ligands such as peptides.
The variables are based on various definitions of LEI related to two critical physicochemical properties for drug discovery, namely, size and polarity. The size variable can be basically given in two forms: MW and the number of non-hydrogen atoms (NHAs). The polarity variable is probably more controversial and we use PSA, topological tPSA, and number of polar atoms (N 1 O count). We propose the use of these two complementary variables as Cartesian axes in a series of maps to graphically represent and relate the targets to their active small ligands.