In Silico Drug Design: Repurposing Techniques and Methodologies explores the application of computational tools that can be utilized for this approach. The book covers theoretical background and methodologies of chem-bioinformatic techniques and network modeling and discusses the various applied strategies to systematically retrieve, integrate and analyze datasets from diverse sources. Other topics include in silico drug design methods, computational workflows for drug repurposing, and network-based in silico screening for drug efficacy. With contributions from experts in the field and the inclusion of practical case studies, this book gives scientists, researchers and R&D professionals in the pharmaceutical industry valuable insights into drug design. - Discusses the theoretical background and methodologies of useful techniques of cheminformatics and bioinformatics that can be applied for drug repurposing - Offers case studies relating to the in silico modeling of FDA-approved drugs for the discovery of antifungal, anticancer, antiplatelet agents, and for drug therapies against diseases - Covers tools and databases that can be utilized to facilitate in silico methods for drug repurposing

Covering computational tools in drug design using techniques from chemoinformatics, molecular modelling and computational chemistry, this book explores these methodologies and applications of in silico medicinal chemistry. The first part of the book covers molecular representation methods in computing in terms of chemical structure, together with guides on common structure file formats. The second part examines commonly used classes of molecular descriptors. The third part provides a guide to statistical learning methods using chemical structure data, covering topics such as similarity searching, clustering and diversity selection, virtual library design, ligand docking and de novo design. The final part of the book summarises the application of methods to the different stages of drug discovery, from target ID, through hit finding and hit-to-lead, to lead optimisation. This book is a practical introduction to the subject for researchers new to the fields of chemoinformatics, molecular modelling and computational chemistry.

This fully updated book explores all-new and revised protocols involving the use of in silico models, particularly with regard to pharmaceuticals. Divided into five sections, the volume covers the modeling of pharmaceuticals in the body, toxicity data for modeling purposes, in silico models for multiple endpoints, a number of platforms for evaluating pharmaceuticals, as well as an exploration of challenges, both scientific and sociological. Written for the highly successful Methods in Molecular Biology series, chapters include the kind of detail and implementation advice necessary for successful results. Authoritative and comprehensive, In Silico Methods for Predicting Drug Toxicity, Second Edition aims to guide the reader through the correct procedures needed to harness in silico models, a field which now touches a wide variety of research specialties.

Photosynthesis in silico: Understanding Complexity from Molecules to Ecosystems is a unique book that aims to show an integrated approach to the understanding of photosynthesis processes. In this volume - using mathematical modeling - processes are described from the biophysics of the interaction of light with pigment systems to the mutual interaction of individual plants and other organisms in canopies and large ecosystems, up to the global ecosystem issues. Chapters are written by 44 international authorities from 15 countries. Mathematics is a powerful tool for quantitative analysis. Properly programmed, contemporary computers are able to mimic complicated processes in living cells, leaves, canopies and ecosystems. These simulations - mathematical models - help us predict the photosynthetic responses of modeled systems under various combinations of environmental conditions, potentially occurring in nature, e.g., the responses of plant canopies to globally increasing temperature and atmospheric CO2 concentration. Tremendous analytical power is needed to understand nature's infinite complexity at every level.

Learn how AI and data science are upending the worlds of biology and medicine In Silico Dreams: How Artificial Intelligence and Biotechnology Will Create the Medicines of the Future delivers an illuminating and fresh perspective on the convergence of two powerful technologies: AI and biotech. Accomplished genomics expert, executive, and author Brian Hilbush offers readers a brilliant exploration of the most current work of pioneering tech giants and biotechnology startups who have already started disrupting healthcare. The book provides an in-depth understanding of the sources of innovation that are driving the shift in the pharmaceutical industry away from serendipitous therapeutic discovery and toward engineered medicines and curative therapies. In this fascinating book, you'll discover: An overview of the rise of data science methods and the paradigm shift in biology that led to the in silico revolution An outline of the fundamental breakthroughs in AI and deep learning and their applications across medicine A compelling argument for the notion that AI and biotechnology tools will rapidly accelerate the development of therapeutics A summary of innovative breakthroughs in biotechnology with a focus on gene editing and cell reprogramming technologies for therapeutic development A guide to the startup landscape in AI in medicine, revealing where investments are poised to shape the innovation base for the pharmaceutical industry Perfect for anyone with an interest in scientific topics and technology, In Silico Dreams also belongs on the bookshelves of decision-makers in a wide range of industries, including healthcare, technology, venture capital, and government.

Systems biology can now be considered an established and fundamental field in life sciences. It has moved from the identification of molecular 'parts lists' for living organisms towards synthesising information from different 'omics'-based approaches to generate and test new hypotheses about how biological systems work. In In Silico Systems Biology: Methods and Protocols, expert researchers in the field detail a practical set of chapters based often on actual materials used and develop for face-to-face training with examples and case studies. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, step-by-step workflows, and key tips on troubleshooting and avoiding known pitfalls. Authoritative and practical, In Silico Systems Biology: Methods and Protocols seeks to aid scientists in the further study of network biology and mathematical models of biological systems.

This book defines the use of computational approaches to predict the environmental toxicity and human health effects of organic chemicals.