Includes bibliographical references and index.

Why Bother with Virtual Screening? -- Molecular Docking-Theoretical Underpinnings -- Virtual Screening -- Extending the Docking Paradigm to Virtual Screening: A Workflow.

"Virtual Screening for Chemists focuses the discussion on principles underlying the most widely used methods for virtual screening today. References for more technical details have been provided where relevant. The authors have paid special attention to highlighting resources that are readily accessible to the academic community and hope these will facilitate your research aims. Demonstrative workflows have been included at the end of the e-book to allow you to familiarize yourself with the general steps involved in a virtual library screening pipeline. Familiarity with basic python and command line interface may be helpful in these examples, but scripts and execution instructions have been provided to guide you through the entire workflow. The input datasets used in the demonstrative examples are derived from the authors' in-house virtual library, but the exercises may be adapted to other datasets of the reader's choice."-- Provided by publisher.

American Chemical Society, ACS In Focus eBooks - 2021 Front Files.

Includes bibliographical references and index.

Introduction to the Microbiome and Metabolomics -- Bioinformatics for Microbiome and Metabolomics -- Preprocessing of Metabolomics Data for Statistical Analysis -- Microbiome Research Themes and Characteristics of Microbiome and Metabolomics Data -- Univariate Analysis of Microbiome Alpha Diversity and Metabolomics Data -- Multivariate Analysis of Microbiome Beta Diversity and Metabolomics Data.

"Because the microbial community is dynamic, an individual's microbiota at a given time is varied, and many factors, including age, host genetics, diet, and the local environment, significantly change the microbiota. Thus, microbiome researchers have naturally expanded their research to look for insights into the interaction of the microbiome with other Bomics Metabolites (small molecules) are the intermediate or end products of metabolism. Metabolites have various functions. The microbial-derived metabolites play an important role in the function of the microbiome. Thus, the advancement in microbiome studies is becoming particularly critical for the integration of microbial DNA sequencing data with other omics data, especially microbiome-metabolomics integration."-- Provided by publisher.

American Chemical Society, ACS In Focus eBooks - 2022 Front Files.