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024 7 _a10.1007/978-981-97-4828-0
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072 7 _aPSB
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072 7 _aSCI013020
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245 1 0 _aDrug Development Supported by Informatics
_h[electronic resource] /
_cedited by Hiroko Satoh, Kimito Funatsu, Hiroshi Yamamoto.
250 _a1st ed. 2024.
264 1 _aSingapore :
_bSpringer Nature Singapore :
_bImprint: Springer,
_c2024.
300 _aXII, 357 p. 181 illus., 171 illus. in color.
_bonline resource.
336 _atext
_btxt
_2rdacontent
337 _acomputer
_bc
_2rdamedia
338 _aonline resource
_bcr
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347 _atext file
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505 0 _aThe 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.
520 _aThis 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.
650 0 _aMedicinal chemistry.
650 0 _aPharmacy.
_964666
650 0 _aChemoinformatics.
_970652
650 0 _aBioinformatics.
_964050
650 0 _aMedical informatics.
_960693
650 0 _aMachine learning.
_955059
650 1 4 _aMedicinal Chemistry.
650 2 4 _aPharmacy.
_964666
650 2 4 _aCheminformatics.
_965190
650 2 4 _aBioinformatics.
_964050
650 2 4 _aHealth Informatics.
650 2 4 _aMachine Learning.
_955059
700 1 _aSatoh, Hiroko.
_eeditor.
_4edt
_4http://id.loc.gov/vocabulary/relators/edt
_986230
700 1 _aFunatsu, Kimito.
_eeditor.
_4edt
_4http://id.loc.gov/vocabulary/relators/edt
_986231
700 1 _aYamamoto, Hiroshi.
_eeditor.
_4edt
_4http://id.loc.gov/vocabulary/relators/edt
_986232
710 2 _aSpringerLink (Online service)
773 0 _tSpringer Nature eBook
776 0 8 _iPrinted edition:
_z9789819748273
776 0 8 _iPrinted edition:
_z9789819748297
776 0 8 _iPrinted edition:
_z9789819748303
856 4 0 _uhttps://doi.org/10.1007/978-981-97-4828-0
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