LEADER 04328nam 22006495 450 001 9910897975903321 005 20241031112717.0 010 $a981-9748-28-3 024 7 $a10.1007/978-981-97-4828-0 035 $a(CKB)36383268600041 035 $a(DE-He213)978-981-97-4828-0 035 $a(EXLCZ)9936383268600041 100 $a20241018d2024 u| 0 101 0 $aeng 135 $aur||||||||||| 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 10$aDrug Development Supported by Informatics /$fby Hiroko Satoh ; edited by Kimito Funatsu, Hiroshi Yamamoto 205 $a1st ed. 2024. 210 1$aSingapore :$cSpringer Nature Singapore :$cImprint: Springer,$d2024. 215 $a1 online resource (XII, 357 p. 181 illus., 171 illus. in color.) 311 $a981-9748-27-5 327 $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. 330 $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. 606 $aMedicinal chemistry 606 $aPharmacy 606 $aChemoinformatics 606 $aBioinformatics 606 $aMedical informatics 606 $aMachine learning 606 $aMedicinal Chemistry 606 $aPharmacy 606 $aCheminformatics 606 $aBioinformatics 606 $aHealth Informatics 606 $aMachine Learning 615 0$aMedicinal chemistry. 615 0$aPharmacy. 615 0$aChemoinformatics. 615 0$aBioinformatics. 615 0$aMedical informatics. 615 0$aMachine learning. 615 14$aMedicinal Chemistry. 615 24$aPharmacy. 615 24$aCheminformatics. 615 24$aBioinformatics. 615 24$aHealth Informatics. 615 24$aMachine Learning. 676 $a615.19 700 $aSatoh$b Hiroko$4aut$4http://id.loc.gov/vocabulary/relators/aut$01767687 702 $aFunatsu$b Kimito$4edt$4http://id.loc.gov/vocabulary/relators/edt 702 $aYamamoto$b Hiroshi$4edt$4http://id.loc.gov/vocabulary/relators/edt 906 $aBOOK 912 $a9910897975903321 996 $aDrug Development Supported by Informatics$94214000 997 $aUNINA