04168nam a22005415i 4500001001800000003000900018005001700027007001500044008004100059020001800100024003500118050001400153072001600167072001600183072002300199072001500222245013000237250001800367264007200385300006700457336002600524337002600550338003600576347002400612505134400636520094401980650002502924650001402949650002202963650002002985650002503005650002203030650002503052650001403077650002103091650002003112650002403132650002203156700007603178700007803254700008003332710003403412773002603446776003603472776003603508776003603544856004603580978-981-97-4828-0DE-He21320251030113234.0cr nn 008mamaa241018s2024    si |    s    |||| 0|eng d  a97898197482807 a10.1007/978-981-97-4828-02doi 4aRS400-431 7aPNN2bicssc 7aPSB2bicssc 7aSCI0130202bisacsh 7aPNB2thema10aDrug Development Supported by Informaticsh[electronic resource] /cedited by Hiroko Satoh, Kimito Funatsu, Hiroshi Yamamoto.  a1st ed. 2024. 1aSingapore :bSpringer Nature Singapore :bImprint: Springer,c2024.  aXII, 357 p. 181 illus., 171 illus. in color.bonline resource.  atextbtxt2rdacontent  acomputerbc2rdamedia  aonline resourcebcr2rdacarrier  atext filebPDF2rda0 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.  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. 0aMedicinal chemistry. 0aPharmacy. 0aChemoinformatics. 0aBioinformatics. 0aMedical informatics. 0aMachine learning.14aMedicinal Chemistry.24aPharmacy.24aCheminformatics.24aBioinformatics.24aHealth Informatics.24aMachine Learning.1 aSatoh, Hiroko.eeditor.4edt4http://id.loc.gov/vocabulary/relators/edt1 aFunatsu, Kimito.eeditor.4edt4http://id.loc.gov/vocabulary/relators/edt1 aYamamoto, Hiroshi.eeditor.4edt4http://id.loc.gov/vocabulary/relators/edt2 aSpringerLink (Online service)0 tSpringer Nature eBook08iPrinted edition:z978981974827308iPrinted edition:z978981974829708iPrinted edition:z978981974830340uhttps://doi.org/10.1007/978-981-97-4828-0