Computer-Aided and Machine Learning-Driven Drug Design
From Theory to Applications
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Beschreibung
The computer-aided drug design research field comprises several different knowledge areas, and often, researchers are only familiar or experienced with a small fraction of them. Indeed, pharmaceutical industries and large academic groups rely on a broad range of professionals, including chemists, biologists, pharmacists, and computer scientists. In this sense, it is difficult to be an expert in every single CADD approach. Furthermore, there are well-established methods that are constantly revisited, and novel approaches are introduced, such as machine-learning based scoring functions for molecular docking.
This book provides an organized update of the most commonly employed CADD techniques, as well as successful examples of actual applications to develop bioactive compounds/drug candidates. Also includes is a section of case studies that cover certain pharmacological/target classes, focusing on the applications of the previously described methods. This part will especially appeal to professionals who are not as interested in the theoretical aspects of CADD.
This is an ideal book for students, researchers, and industry professionals in the fields of pharmacy, chemistry, biology, bioinformatics, computer sciences, and medicine who are seeking a go-to reference on drug design and medicinal chemistry.
The computer-aided drug design research field comprises several different knowledge areas, and often, researchers are only familiar or experienced with a small fraction of them. Indeed, pharmaceutical industries and large academic groups rely on a broad range of professionals, including chemists, biologists, pharmacists, and computer scientists. In this sense, it is difficult to be an expert in every single CADD approach. Furthermore, there are well-established methods that are constantly revisited, and novel approaches are introduced, such as machine-learning based scoring functions for molecular docking.
This book provides an organized update of the most commonly employed CADD techniques, as well as successful examples of actual applications to develop bioactive compounds/drug candidates. Also includes is a section of case studies that cover certain pharmacological/target classes, focusing on the applications of the previously described methods. This part will especially appeal to professionals who are not as interested in the theoretical aspects of CADD.
This is an ideal book for students, researchers, and industry professionals in the fields of pharmacy, chemistry, biology, bioinformatics, computer sciences, and medicine who are seeking a go-to reference on drug design and medicinal chemistry.
Covers important methodological aspects such as controls and validation procedures Includes case studies of CADD applications for design compounds from pharmacological classes of interest Includes recent advances in CADD, as well as Artificial Intelligence methods
Autor*in
Vinícius Gonçalves Maltarollo
Themen in »Computer-Aided and Machine Learning-Driven Drug Design«
Virtual Screening Drug Design Modern Medicinal Chemistry Computer-Aided Drug Design