Ligand Efficiency Indices for Drug Discovery. Towards an by Celerino Abad-Zapatero

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

Show description

Read Online or Download Ligand Efficiency Indices for Drug Discovery. Towards an Atlas-Guided Paradigm PDF

Similar toxicology books

Handbook of Pesticide Toxicology, Volumes 1-2 (3rd Edition)

The instruction manual of Pesticide Toxicology is a entire, two-volume reference advisor to the houses, results, and legislation of insecticides that gives the most recent and such a lot whole info to researchers investigating the environmental, agricultural, veterinary, and human-health affects of pesticide use. Written by way of overseas specialists from academia, govt, and the non-public quarter, the instruction manual of Pesticide Toxicology is an in-depth exam of serious matters concerning the necessity for, use of, and nature of chemical compounds utilized in glossy pest administration. This up-to-date 3rd version contains at the book's culture of serving because the definitive reference on pesticide toxicology and recognizies the seminal contribution of Wayland J. Hayes, Jr. , co-Editor of the 1st edition.

Feature: provides a finished examine all facets of pesticide toxicology in a single reference paintings.
Benefit: Saves researchers time in speedy gaining access to the very newest definitive information on toxicity of particular insecticides instead of looking through millions of magazine articles.

Feature: transparent exposition of chance identity and dose reaction relationships in every one bankruptcy that includes pesticide brokers and actions
Benefit: Connects the experimental laboratory effects to real-life purposes in human wellbeing and fitness, animal wellbeing and fitness and the environment.

Feature: All significant sessions of pesticide considered.
Benefit: offers relevance to a much wider number of researchers who're engaging in comparative paintings in insecticides or their health and wellbeing impacts.

Feature: assorted routes of publicity seriously evaluated.
Benefit: Connects the loop among publicity and destructive impacts to people who are studying the impacts of insecticides on people or wildlife.

Chemical Evolution: The Biological System of the Elements

This booklet is written for researchers and scholars attracted to the functionality and function of chemical components in organic or environmental platforms. specialists have lengthy recognized that the Periodic method of components (PSE) offers in basic terms an insufficient chemical description of parts of organic, environmental or medicinal value.

Animal Clinical Chemistry - A Practical Handbook for Toxicologists and Biomedical Researchers

10+ Years of Updates seeing that First variation novices to the animal scientific chemistry and toxicology fields quick locate that an analogous principles of human drugs don't regularly follow. Following within the footsteps of its standard-setting first variation, Animal scientific Chemistry: a realistic guide for Toxicologists and Biomedical Researchers, moment variation collates info greatly dispersed in journals and publication chapters, concentrating on the main suitable literature to experimental toxicology and its contrast from human drugs.

Environmental Toxicology Assessment

Dimension of the level of the poisonous insult as a result of the substance concerned is of significance whilst project an environmental toxicology evaluate. this article outlines many of the size concepts which have been lately constructed and

Additional resources for Ligand Efficiency Indices for Drug Discovery. Towards an Atlas-Guided Paradigm

Sample text

2002; 18(1): 130À9. 23. Bolton EE, Wang Y, Thiessen PA, Bryant SH. PubChem: Integrated Platform of Small Molecules and Biological Activities. Annual Reports in Computational Chemistry. 2008; 4: 217À41. 24. Li Q, Cheng T, Wang Y, Bryant SH. PubChem as a public resource for drug discovery. Drug discovery today. 2010; 15(23À24): 1052À7. 25. Nicola G, Liu T, Gilson MK. Public domain databases for medicinal chemistry. Journal of medicinal chemistry. 2012; 55(16): 6987À7002. 26. Abad-Zapatero C. A sorcerer’s apprentice and the Rule of Five: from rule of thumb to commandments and beyond.

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.

Download PDF sample

Rated 4.33 of 5 – based on 26 votes