Drug-like Properties: Concepts, Structure Design and Methods

Drug-like Properties: Concepts, Structure Design and Methods, 1st Edition

from ADME to Toxicity Optimization

Drug-like Properties:  Concepts, Structure Design and Methods, 1st Edition,Li Di,Edward Kerns,ISBN9780123695208


Academic Press

9780123695208 New edition



260 X 184

Provides drug discovery scientists and students with a practical understanding of property fundamentals, effects, structure-property relationships, and structure modification strategies that can be applied to improving drug leads.

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Key Features

* Serves as an essential working handbook aimed at scientists and students in medicinal chemistry
* Provides practical, step-by-step guidance on property fundamentals, effects, structure-property relationships, and structure modification strategies
* Discusses improvements in pharmacokinetics from a practical chemist's standpoint


Of the thousands of novel compounds that a drug discovery project team invents and that bind to the therapeutic target, typically only a fraction of these have sufficient ADME/Tox properties to become a drug product. Understanding ADME/Tox is critical for all drug researchers, owing to its increasing importance in advancing high quality candidates to clinical studies and the processes of drug discovery. If the properties are weak, the candidate will have a high risk of failure or be less desirable as a drug product. This book is a tool and resource for scientists engaged in, or preparing for, the selection and optimization process.

The authors describe how properties affect in vivo pharmacological activity and impact in vitro assays. Individual drug-like properties are discussed from a practical point of view, such as solubility, permeability and metabolic stability, with regard to fundamental understanding, applications of property data in drug discovery and examples of structural modifications that have achieved improved property performance. The authors also review various methods for the screening (high throughput), diagnosis (medium throughput) and in-depth (low throughput) analysis of drug properties.


Medicinal chemists in private industry, research centers and government labs; ADME scientists who develop assays and perform measurements, as well as instrument vendors and software companies in this area; and students in medicinal chemistry and pharmaceutical sciences.

Li Di

Li Di is an Associate Research Fellow at Pfizer, USA

Affiliations and Expertise

Pfizer, East Lyme, CT, USA

Edward Kerns

Affiliations and Expertise

National Institutes of Health, Bethesda, MD, USA

Drug-like Properties: Concepts, Structure Design and Methods, 1st Edition


Introductory Concepts
1. Introduction
2. The Advantages of Good Drug-like Properties
3. Barriers to Drug Exposure in Living Systems

Physicochemical Properties
4. Rules for Rapid Property Profiling From Structure
5. Lipophilicity
6. pKa
7. Solubility
8. Permeability

Disposition, Metabolism and Safety
9. Transporters
10. Blood-Brain Barrier
11. Metabolic Stability
12. Plasma Stability
13. Solution Stability
14. Plasma Protein Binding
15. Cytochrome P450 Inhibition
16. hERG Blocking
17. Toxicity
18. Integrity and Purity
19. Pharmacokinetics
20. Lead-like Compounds
21. Strategies for Integrating Drug-Like Properties Into Drug Discovery

22. Methods for Profiling Drug-like Properties: General Concepts
23. Lipophilicity Methods
24. pKa Methods
25. Solubility Methods
26. Permeability Methods
27. Transporter Methods
28. Blood-Brain Barrier Methods
29. Metabolic Stability Methods
30. Plasma Stability Methods
31. Solution Stability Methods
32. CYP Inhibition Methods
33. Plasma Protein Binding Methods
34. hERG Methods
35. Toxicity Methods
36. Integrity and Purity Methods
37. Pharmacokinetics Methods

Specific Topics
38. Diagnosing and Improving Pharmacokinetic Performance
39. Prodrugs
40. Effects of Properties on Biological Assays
41. Formulation

Answers to Problems
Appendix I: General References
Appendix II: Glossary

Quotes and reviews

JOURNAL OF MEDICINAL CHEMISTRY, OCTOBER 2008: "The authors do an excellent job of providing insight into the background of the many factors that influence drug-like properties...[This] easy-to-read text is...an excellent addition to the library of practicing medicinal chemists and of graduate students in the pharmaceutical sciences. It provides a wealth of information for a reasonable price."--Thomas E. Prisinzano, Dept. of Medicinal Chemistry, University of Kansas, KS, USA

DOODY’S, SEPTEMBER 2008: “This is a valuable reference for any scientist who works as part of a drug discovery team and especially those who are involved in ADME to toxicity optimization […] The authors have done a nice job of presenting this information in a concise, readable format.”--Thomas Pazdernik, University of Kansas Medical Center, KS, USA

“[Recently] I bought your excellent book, and I want to congratulate you and thank you for injecting life into the science of ADMET, lifting the subject to ‘bestseller,’ enjoyable reading material. It is the best book that I have come across that makes a great job of fostering collaborative interactions between ADMET and Medicinal Chemistry scientists in advancing strategies of drug discovery.”--Dr. Collen Masimirembwa, Chief Scientific Officer, AiBST

"I am very impressed...[The book] is destined to become an authoritative text on the whole topic area of drug-like molecules and ADME screening. The chapters are well written and include sufficient detail and references so that the reader can make use of the information effectively. The book could be used in a graduate-level course for medicinal chemists or DMPK scientists. The book would also be very helpful for scientists working in one area of DMPK who wish to become DMPK project managers and need to increase their understanding of other areas of DMPK that are outside of their own specific expertise function. The chapter on pharmacokinetics provides a very good overview of the topic. This book is well worth the purchase price." --Walter Korfmacher, NJ, USA

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