dehydrogenase. Chapter “Recent Advancements in Computing Reliable Binding
Free Energies in Drug Discovery Projects” is dedicated to understanding the protein–
ligand binding affinities and different concepts and methods towards free energy
calculations for the drug discovery projects. Next chapter (Chapter “Integrated
Chemoin–formatics Approaches Towards Epigenetic Drug Discovery”) addresses
the epigenetics molecular mechanism and its key targets involved in different
diseases by efficiently employing different chemoinformatics strategies. Chapter
“Structure-Based Drug Design with a Special Emphasis on Herbal Extracts” directly
deals with the natural products, a component of Ayurinformatics, and its emphasis on
the application of structure-based drug design. Chapter “Impact of Target-Based
Drug Design in Anti-bacterial Drug Discovery for the Treatment of Tuberculosis” is
devoted completely towards tuberculosis drug discovery and the role of threedimensional druggable targets in the structure-based anti-tuberculosis design.
The role of big data and high-performance computing is prevalent nowadays in
different fields, and the concept and algorithms presented in Chapter “Turbo
Analytics: Applications of Big Data and HPC in Drug Discovery” directly address its
importance and application towards the preclinical drug discovery aspects. Finally,
Chapter “Single-Particle cryo-EM as a Pipeline for Obtaining Atomic Resolution
Structures of Druggable Targets in Preclinial Structure-Based Drug Design” is
devoted towards the latest technique in structural biology, i.e. single-particle
cryo-EM to solve the atomic structures of single and multi-protein druggable targets
and which is key to the structure-based drug design studies.
In the future, Computers will design, discover, people will verify—John Rumble
Science knows no country, because knowledge belongs to humanity, and is the torch which
illuminates the world—Louis Pasteur
Science is beautiful when it makes simple explanations of phenomena or connections
between different observations. Examples include the double helix in biology and the
fundamental equations of physics—Stephen Hawking
The purpose of this book is to explore the theoretical strategies involved in drug
discovery and development by proper integration with the experimental concepts as
well. Further, the book is intended to deliver the reader with an overview of
multifaceted, challenging and rapidly evolving field. We feel that the scientific
material covered herein will provide the reader with an excellent overview in
preclinical drug discovery programme.
Ämrita Vishwa Vidyapeetham, Kochi, India
C. Gopi Mohan
October 2018
vi
Preface
Free Energies in Drug Discovery Projects” is dedicated to understanding the protein–
ligand binding affinities and different concepts and methods towards free energy
calculations for the drug discovery projects. Next chapter (Chapter “Integrated
Chemoin–formatics Approaches Towards Epigenetic Drug Discovery”) addresses
the epigenetics molecular mechanism and its key targets involved in different
diseases by efficiently employing different chemoinformatics strategies. Chapter
“Structure-Based Drug Design with a Special Emphasis on Herbal Extracts” directly
deals with the natural products, a component of Ayurinformatics, and its emphasis on
the application of structure-based drug design. Chapter “Impact of Target-Based
Drug Design in Anti-bacterial Drug Discovery for the Treatment of Tuberculosis” is
devoted completely towards tuberculosis drug discovery and the role of threedimensional druggable targets in the structure-based anti-tuberculosis design.
The role of big data and high-performance computing is prevalent nowadays in
different fields, and the concept and algorithms presented in Chapter “Turbo
Analytics: Applications of Big Data and HPC in Drug Discovery” directly address its
importance and application towards the preclinical drug discovery aspects. Finally,
Chapter “Single-Particle cryo-EM as a Pipeline for Obtaining Atomic Resolution
Structures of Druggable Targets in Preclinial Structure-Based Drug Design” is
devoted towards the latest technique in structural biology, i.e. single-particle
cryo-EM to solve the atomic structures of single and multi-protein druggable targets
and which is key to the structure-based drug design studies.
In the future, Computers will design, discover, people will verify—John Rumble
Science knows no country, because knowledge belongs to humanity, and is the torch which
illuminates the world—Louis Pasteur
Science is beautiful when it makes simple explanations of phenomena or connections
between different observations. Examples include the double helix in biology and the
fundamental equations of physics—Stephen Hawking
The purpose of this book is to explore the theoretical strategies involved in drug
discovery and development by proper integration with the experimental concepts as
well. Further, the book is intended to deliver the reader with an overview of
multifaceted, challenging and rapidly evolving field. We feel that the scientific
material covered herein will provide the reader with an excellent overview in
preclinical drug discovery programme.
Ämrita Vishwa Vidyapeetham, Kochi, India
C. Gopi Mohan
October 2018
vi
Preface