04532nam a22006255i 4500 978-981-97-4828-0 DE-He213 20251030113234.0 cr nn 008mamaa 241018s2024 si | s |||| 0|eng d 9789819748280 978-981-97-4828-0 10.1007/978-981-97-4828-0 doi RS400-431 PNN bicssc PSB bicssc SCI013020 bisacsh PNB thema Drug Development Supported by Informatics [electronic resource] / edited by Hiroko Satoh, Kimito Funatsu, Hiroshi Yamamoto. 1st ed. 2024. Singapore : Springer Nature Singapore : Imprint: Springer, 2024. XII, 357 p. 181 illus., 171 illus. in color. online resource. text txt rdacontent computer c rdamedia online resource cr rdacarrier text file PDF rda The AI Trends in Chemical Space for Drug Discovery -- Screening Methods for Drugs Using Chemoinformatics Methods for Beginners -- Data-driven Molecular Structure Generation for Inverse QSPR/QSAR Problem -- Materials Informatics with Limited Data -- Primer on Graph Machine Learning -- Subgraph-based Molecular Graph Generation -- Language Models in Molecular Discovery -- Transformers and Large Language Models for Chemistry and Drug Discovery -- Drug Discovery and Drug Repositioning Using Computational Methods -- Two and Three-dimensional Molecular Representations in Ligand-based Approaches -- Electronic-Structure Informatics for Drug Development -- Data-Driven Chemistry for Developing Organic Synthesis Routes for Functional Chemicals -- “Quantum-Chemoinformatics” for Design and Discovery of New Molecules and Reactions -- Toxicity Prediction System for Chemical Substances Based on Toxicity Expression Mechanisms - AI-SHIPS -- Data Assimilation to Integrate High-speed Atomic Force Microscopy with Biomolecular Simulations: Characterization of Drug Target Functions -- Potential of High-Spatiotemporal Resolution Live Cell Imaging for Drug Discovery and Development -- Design of Biomaterials Using Informatics -- Monitoring and Controlling in Continuous Manufacturing Process -- Formulation using Hansen Solubility Parameters. This book describes the state-of-the-art of chemoinformatics, bioinformatics, materials informatics and measurement/metrology informatics to develop drugs with desired activity or physicochemical properties and to optimize the functionality, efficacy, safety and quality of the compounds for drugs. Recently, "AI drug discovery", drug discovery research utilizing artificial intelligence technology such as machine learning, has attracted much attention. This book provides an overview of the four applied informatics fields and their applications in drug development for a wide spectrum of readers from learners to professional scientists in academia and industry. It focuses on the basic research stage of drug development with contributions from experts at the forefront of these fields. The authors hope that this book will be of assistance to explore new opportunities for collaboration between pharmaceutical science and informatics. Medicinal chemistry. Pharmacy. 64666 Chemoinformatics. 70652 Bioinformatics. 64050 Medical informatics. 60693 Machine learning. 55059 Medicinal Chemistry. Pharmacy. 64666 Cheminformatics. 65190 Bioinformatics. 64050 Health Informatics. Machine Learning. 55059 Satoh, Hiroko. editor. edt http://id.loc.gov/vocabulary/relators/edt 86230 Funatsu, Kimito. editor. edt http://id.loc.gov/vocabulary/relators/edt 86231 Yamamoto, Hiroshi. editor. edt http://id.loc.gov/vocabulary/relators/edt 86232 SpringerLink (Online service) Springer Nature eBook Printed edition: 9789819748273 Printed edition: 9789819748297 Printed edition: 9789819748303 https://doi.org/10.1007/978-981-97-4828-0 ZDB-2-SME ZDB-2-SXM 64301 64301