Preface
In comparison with the field of toxicology which dates back to ancient civilizations,
the field of computer science is just coming of age. After many years of focused
development, computational tools, methods, hardware, and knowledge have
advanced enough to be of utility in other fields. Computational techniques are now
employed in toxicology for regulatory, research, and development purposes. We
compiled this book with the ambition to capture the latest advancements at the
intersection of computer science and toxicology together in one location.
Our motivation in creating this book was twofold. First of all, the number of new
chemical entities being developed by the ever-growing pharmaceutical, biotechnology, and food industry is dizzying. Absolutely all of these products must be
screened for safety at various stages of development. Secondly, the ecosystem of
our planet is increasingly bathed in an assortment of molecules, many of which
nature has never experienced before. The surge of new molecules and entities
entering the human body and the environment presents an insurmountable challenge to traditional toxicology. Impressively, the novel computational toxicology
methods described herein are rising to meet the challenge.
Machine learning, artificial intelligence, quantitative structure–activity relationship (QSAR), bioinformatics, genomics, proteomics, molecular dynamics, and
more are described via examples of applications to toxicology. Both safety evaluation and risk assessment are topics of consideration across multiple chapters.
A background introduction followed by details is provided for computational
toxicology methods, as well as applications. Toxicology from the perspective of
medicines, food products, and the environment is described in multiple chapters.
This book is intended as a text for established computer scientists looking to
enter the toxicology field, experienced toxicologists seeking to enable research
through computational methods, or students and trainees curious about stepping
into the field. Thus, this book includes not only introductory sections to help readers
become familiar with new concepts but also detailed actionable methods which can
be deployed by the reader. Each chapter of this book can stand alone to update the
reader on a specific topic of interest. Alternatively, this textbook can be read in
sections as chapters that are roughly organized in topical order. For a graduate
vii
In comparison with the field of toxicology which dates back to ancient civilizations,
the field of computer science is just coming of age. After many years of focused
development, computational tools, methods, hardware, and knowledge have
advanced enough to be of utility in other fields. Computational techniques are now
employed in toxicology for regulatory, research, and development purposes. We
compiled this book with the ambition to capture the latest advancements at the
intersection of computer science and toxicology together in one location.
Our motivation in creating this book was twofold. First of all, the number of new
chemical entities being developed by the ever-growing pharmaceutical, biotechnology, and food industry is dizzying. Absolutely all of these products must be
screened for safety at various stages of development. Secondly, the ecosystem of
our planet is increasingly bathed in an assortment of molecules, many of which
nature has never experienced before. The surge of new molecules and entities
entering the human body and the environment presents an insurmountable challenge to traditional toxicology. Impressively, the novel computational toxicology
methods described herein are rising to meet the challenge.
Machine learning, artificial intelligence, quantitative structure–activity relationship (QSAR), bioinformatics, genomics, proteomics, molecular dynamics, and
more are described via examples of applications to toxicology. Both safety evaluation and risk assessment are topics of consideration across multiple chapters.
A background introduction followed by details is provided for computational
toxicology methods, as well as applications. Toxicology from the perspective of
medicines, food products, and the environment is described in multiple chapters.
This book is intended as a text for established computer scientists looking to
enter the toxicology field, experienced toxicologists seeking to enable research
through computational methods, or students and trainees curious about stepping
into the field. Thus, this book includes not only introductory sections to help readers
become familiar with new concepts but also detailed actionable methods which can
be deployed by the reader. Each chapter of this book can stand alone to update the
reader on a specific topic of interest. Alternatively, this textbook can be read in
sections as chapters that are roughly organized in topical order. For a graduate
vii