Chemoinformatics : basic concepts and methods /: basic concepts and methods. ([2018])

• Record Type: Book
• Further Information: Note: Edited by Thomas Engel and Johann Gasteiger.
• Editors: Engel, Thomas, 1942-; Gasteiger, J (Johann)
• Contents: INTRODUCTION; REPRESENTATION OF MOLECULAR STRUCTURES; Introduction; Chemical Nomenclature; Chemical Notation (2D+3D); Mathematical Notation of molecular structures; Input and Output of Chemical Structure; Unambiguous and Unique Representation; Special Coding of Chemical Compounds; Molecular Surfaces; Visualization of Molecular Models; Exercises; REPRESENTATION OF CHEMICAL REACTION; Introduction; Reaction Types; Reaction Center; Chemical Reactivity; Reaction classification; Stereochemistry of reactions; Exercises; CHEMINFORMATION AND BIOINFORMATION; Introduction; Basic Database Theory; Classification of Databases; Literature Databases; Factual Databases; Structure Databases; Biological Databases; Chemical Information on the Internet including Open Access DB; Exercises; SEARCHING CHEMICAL STRUCTURES; Introduction; Sequence Search; Full Structure Search; Substructure Search; Similarity Search; 3D-Structure Search Methods; Exercises; CHEMOMETRICS (DATA, ANALYSIS, ETC.); Data Types -; Data Acquisition; Processing of Data; Preparation of Datasets for Validation of the Model Quality; Methods for Data Analysis; Exercises; COMPUTATIONAL CHEMISTRY; Molecular Mechanics; Molecular Dynamics; Quantum Mechanics; Energy Minimization methods; Exercises; APPLICATIONS; Processing Constitutional Information; Prediction of Physicochemical Properties; Structure Spectra Correlations; Chemical Reactions and Synthesis Design; Drug Design/Development; FURTHER DIRECTIONS & APPENDICES
• Publisher Details: Weinheim : Wiley-VCH
• Publication Date: 2018
• Copyright Date: 2018
• Extent: 1 online resource, illustrations
• Subjects: 615.1900285; Cheminformatics; MEDICAL / Pharmacology; Electronic books
• Languages: English
• ISBNs: 9783527693771; 3527693777; 9783527693788; 3527693785
• Related ISBNs: 9783527331093; 3527331093
• Notes: Note: Includes bibliographical references and index.; Note: Online resource ; title from PDF title page (EBSCO, viewed May 25, 2018).
• Access Rights: Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
• Access Usage: Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.