Epi-Informatics: Discovery and Development of Small Molecule Epigenetic Drugs and Probes features multidisciplinary strategies with strong computational approaches that have led to the successful discovery and/or optimization of compounds that act as modulators of epigenetic targets. This book is intended for all those using or wanting to learn more about computational methodologies in epigenetic drug discovery, including molecular modelers, informaticians, pharmaceutical scientists, and medicinal chemists. 

• Focuses on the discovery of epi-drugs as candidates to be used in therapy including combined therapies
• Describes new computational methodologies and screening assays utilizing recent and emerging novel structural data
• Highlights the discovery, development and optimization of epi-probes, which are molecular probes that elucidate epigenetic mechanisms
• Includes important topics such as computational-guided optimization of epi-hits, virtual screening to identify novel compounds for epigenetic targets, development and mining of epigenetic molecular databases, SAR modeling of screening data and much more

Pharmaceutical scientists, medicinal chemists, modelers and informaticians, biological scientists working with epigenetics in industry, academia, and non-for profit organizations working on drug discovery of epi-drugs, as well as graduate students in courses related to epigenetics, drug discovery and development, computer-aided drug design and cancer biology

• Dedication
• List of Contributors
• Preface
• Chapter 1. Introduction of Epigenetic Targets in Drug Discovery and Current Status of Epi-Drugs and Epi-Probes
  • 1. Introduction
• Chapter 2. Overview of Computer-Aided Drug Design for Epigenetic Targets
• 1. Introduction
• 2. Ligand-Based Drug Design
• 3. Structure-Based Drug Design
• 4. Combining Methods
• 5. Concluding Remarks
• 1. Introduction to DNA Methyltransferases
• 2. Drug Discovery
• 3. Further Promising Perspectives
• 1. Introduction
• 2. Writer
• 3. Readers
• 4. Erasers
• 5. Protein–Protein Interactions
• 6. Future Directions
• 1. Introduction
• 2. Lead Structure for the Mechanism-Based Transition-State Analog
• 3. Evaluation of the Proposed Lead Compound as a Mechanism-Based Inhibitor of DNMT1
• 4. Optimization of Binding Interactions at Multiple Sites on the Lead Compound
• 5. Binding of the Mechanism-Based Inhibitor to Different Conformations of DNMT1
• 6. Conclusions and Future Directions
• 7. Methodology
• Appendix tables
• 1. Introduction
• 2. SBDD Studies on Zn-Based HDAC Inhibitors
• 3. SB Modeling for NAD-HDAC (Sirtuins)
• 4. Conclusions
• 1. Introduction
• 2. Histones
• 3. Targe
• Chapter 3. Structure-Guided Optimization of DNA Methyltransferase Inhibitors
• Chapter 4. Discovery and Development of Small Molecules Targeting Epigenetic Enzymes with Computational Methods
• Chapter 5. In Silico Optimization of the First DNA-Independent Mechanism-Based Inhibitor of Mammalian DNA Methyltransferase DNMT1
• Chapter 6. Structure-Based Modeling of Histone Deacetylases Inhibitors
• Chapter 7. Searching Histone Deacetylase Inhibitors under Computational Procedures