Computational Systems Biology for New Chemical Entities Bioprospection

This book presents applications of metabolomics and integrated computational systems modeling in the bioprospecting of novel chemical entities (NCEs) and active pharmaceutical ingredients (APIs) from diverse natural sources. It bridges the gap between basic computational skills and advanced software development. The volume comprises original research articles, experimental protocols, case studies, and comprehensive reviews on computational approaches, including targeted and untargeted metabolomics, network pharmacology, molecular docking, density functional theory, and advanced molecular dynamics simulations, among others. It also covers:An introduction to computational tools, algorithms, and databases relevant to systems biology and their applications in bioprospectionA discussion of advanced approaches for the discovery of new bioactive compounds and therapeutic agentsInsights into how systems biology simulations of cellular pathways can assist in identifying potential drug targets and bioactive compounds with precise therapeutic effectsReviews of strategic advances in the characterization and application of secondary metabolites derived from plants, microbes, animals, and endophytesMapping of unexplored target spaces for therapeutic bioprospectionThis book is intended for researchers and students in bioengineering, natural products development, phytopharmacology, plant biotechnology, drug discovery and development, phytotherapeutics, and metabolomics.