Preface
Human society has immense faith in the potential of drugs. Our belief towards
therapeutically safer drugs to alleviate the symptoms of different types of diseases is
accelerating nowadays. The twenty-first century witnessed tremendous progress in
the scientific and technical aspects in several therapeutic domains, such as viral,
bacterial, cancer and other metabolic and infectious diseases. Further, bioinformatics and computational biology disciplines are integrated into all levels of
medicine and health care. Future breakthroughs will depend on the strong collaborations between experimental and computational biologists. Areas such as building
predictive models of the cell, organelles, and organs, understanding ageing,
designing enzymes, and improving drug design and target validation are becoming
crucial for the drug discovery programme.
The main concept of the present book includes computer-aided molecular
modelling and protein/enzyme design in preclinical discovery towards understanding
the molecular mechanisms of different diseases. This technique can be successfully
employed in different areas of medical research, including rare and neglected diseases. Different case studies integrated with the experimental research as well the
future plan for clinical aspects are described effectively. The present 12 chapters of the
book have been contributed by leading and internationally recognized scientists.
It addresses computer simulation techniques for studying biological phenomena from
the perspective of both methodology and applications. The chapters are organized on
the methodology of molecular simulations and its applications, chemoinformatics
methods and its use of experimental information in computational simulations.
Selected applications of structural biology and structure-based drug design, focussing
towards druggable targets, and its physiological molecular mechanisms of actions are
critically addressed.
The first five chapters are devoted to theories and methodologies, which form the
backbone of the structure-based drug design concepts as well as different molecular
modeling techniques in computer-aided drug design. Chapter “Structure-Based Drug
Design of PfDHODH Inhibitors as Antimalarial Agents” describes the latest theories
and computational methodologies in structure-based drug design for the development
of inhibitors against key druggable target Plasmodium falciparum dihydroorotate
v
Human society has immense faith in the potential of drugs. Our belief towards
therapeutically safer drugs to alleviate the symptoms of different types of diseases is
accelerating nowadays. The twenty-first century witnessed tremendous progress in
the scientific and technical aspects in several therapeutic domains, such as viral,
bacterial, cancer and other metabolic and infectious diseases. Further, bioinformatics and computational biology disciplines are integrated into all levels of
medicine and health care. Future breakthroughs will depend on the strong collaborations between experimental and computational biologists. Areas such as building
predictive models of the cell, organelles, and organs, understanding ageing,
designing enzymes, and improving drug design and target validation are becoming
crucial for the drug discovery programme.
The main concept of the present book includes computer-aided molecular
modelling and protein/enzyme design in preclinical discovery towards understanding
the molecular mechanisms of different diseases. This technique can be successfully
employed in different areas of medical research, including rare and neglected diseases. Different case studies integrated with the experimental research as well the
future plan for clinical aspects are described effectively. The present 12 chapters of the
book have been contributed by leading and internationally recognized scientists.
It addresses computer simulation techniques for studying biological phenomena from
the perspective of both methodology and applications. The chapters are organized on
the methodology of molecular simulations and its applications, chemoinformatics
methods and its use of experimental information in computational simulations.
Selected applications of structural biology and structure-based drug design, focussing
towards druggable targets, and its physiological molecular mechanisms of actions are
critically addressed.
The first five chapters are devoted to theories and methodologies, which form the
backbone of the structure-based drug design concepts as well as different molecular
modeling techniques in computer-aided drug design. Chapter “Structure-Based Drug
Design of PfDHODH Inhibitors as Antimalarial Agents” describes the latest theories
and computational methodologies in structure-based drug design for the development
of inhibitors against key druggable target Plasmodium falciparum dihydroorotate
v