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Activity Cliffs : Where QSAR Predictions Fail / / by Kunal Roy, Arkaprava Banerjee
| Activity Cliffs : Where QSAR Predictions Fail / / by Kunal Roy, Arkaprava Banerjee |
| Autore | Roy Kunal |
| Edizione | [1st ed. 2025.] |
| Pubbl/distr/stampa | Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2025 |
| Descrizione fisica | 1 online resource (128 pages) |
| Disciplina | 542.85 |
| Collana | SpringerBriefs in Molecular Science |
| Soggetto topico |
Cheminformatics
Chemistry - Data processing Machine learning Computational Chemistry Machine Learning |
| ISBN | 3-032-10081-X |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | QSAR – A tool of Predictive Cheminformatics -- Outliers and the Applicability Domain of QSAR models -- Cliffs in Biological Activity Landscape -- The Arithmetic Residuals in K-Group Analysis (ARKA) for the Detection of Activity Cliffs -- Activity Cliffs and Dataset Modelability – Future Roadmaps. |
| Record Nr. | UNINA-9911049216903321 |
Roy Kunal
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| Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2025 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Applied chemoinformatics : achievements and future opportunities / / edited by Thomas Engel and Johann Gasteiger
| Applied chemoinformatics : achievements and future opportunities / / edited by Thomas Engel and Johann Gasteiger |
| Pubbl/distr/stampa | Weinheim, Germany : , : Wiley-VCH, , [2018] |
| Descrizione fisica | 1 online resource (646 pages) |
| Disciplina | 542.85 |
| Soggetto topico | Cheminformatics |
| ISBN |
3-527-80654-7
3-527-80652-0 3-527-80653-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910270914303321 |
| Weinheim, Germany : , : Wiley-VCH, , [2018] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Applied chemoinformatics : achievements and future opportunities / / edited by Thomas Engel and Johann Gasteiger
| Applied chemoinformatics : achievements and future opportunities / / edited by Thomas Engel and Johann Gasteiger |
| Pubbl/distr/stampa | Weinheim, Germany : , : Wiley-VCH, , [2018] |
| Descrizione fisica | 1 online resource (646 pages) |
| Disciplina | 542.85 |
| Soggetto topico | Cheminformatics |
| ISBN |
3-527-80654-7
3-527-80652-0 3-527-80653-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910830379303321 |
| Weinheim, Germany : , : Wiley-VCH, , [2018] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Atomic Switch : From Invention to Practical Use and Future Prospects / / edited by Masakazu Aono
| Atomic Switch : From Invention to Practical Use and Future Prospects / / edited by Masakazu Aono |
| Edizione | [1st ed. 2020.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2020 |
| Descrizione fisica | 1 online resource (XI, 266 p. 150 illus., 112 illus. in color.) |
| Disciplina | 542.85 |
| Collana | Advances in Atom and Single Molecule Machines |
| Soggetto topico |
Chemistry - Data processing
Microtechnology Microelectromechanical systems Electrochemistry Metals Physics Computational Chemistry Microsystems and MEMS Metals and Alloys Applied and Technical Physics |
| ISBN | 3-030-34875-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Invention and Development of the Atomic Switch -- Pathway to Atomic-Switch Based Programmable Logic -- Atom-Switch FPGA: Application for IoT Sensing System in Space -- An Evaluation of Single Event Effects by Heavy Ion Irradiation on Atom Switch ROM / FPGA -- Nanoscale Electrochemical Studies: How can we Use the Atomic Switch -- Atomistic Simulations for Understanding Microscopic Mechanism of Resistive Switches -- Development of Three-terminal Atomic Switches and Related Topics -- Solid-Polymer-Electrolyte-Based Atomic Switches -- Nanoionic Devices for Physical Property Tuning and Enhancement -- Artificial Synapses Realized by Atomic Switch Technology -- Atomic Switch Networks for Neuroarchitectonics: Past, Present, Future -- A List of Papers Related to the Atomic Switch. |
| Record Nr. | UNINA-9910410036103321 |
| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2020 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Basis sets in computational chemistry / / Eva Perlt, editor
| Basis sets in computational chemistry / / Eva Perlt, editor |
| Edizione | [1st ed. 2021.] |
| Pubbl/distr/stampa | Cham, Switzerland : , : Springer, , [2021] |
| Descrizione fisica | 1 online resource (VII, 255 p. 86 illus., 64 illus. in color.) |
| Disciplina | 542.85 |
| Collana | Lecture notes in chemistry |
| Soggetto topico | Cheminformatics |
| ISBN | 3-030-67262-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | An Introduction and Overview of Basis Sets for Molecular and Solid-state Calculations -- Slater-type Orbitals -- Local Orbitals in Quantum Chemistry -- An introduction to discretization error analysis for computational chemists -- Basis Sets for Correlated Methods -- Gaussian Basis Sets for Solid State Calculations -- Basis Sets for Heavy Atoms -- Adaptable Gaussian Bases for Quantum Dynamics of the Nuclei. |
| Record Nr. | UNINA-9910483746803321 |
| Cham, Switzerland : , : Springer, , [2021] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Cheminformatics and its Applications / / edited by Amalia Stefaniu [and two others]
| Cheminformatics and its Applications / / edited by Amalia Stefaniu [and two others] |
| Pubbl/distr/stampa | London : , : IntechOpen, , 2020 |
| Descrizione fisica | 1 online resource (xiii, 175 pages) : illustrations (color) |
| Disciplina | 542.85 |
| Soggetto topico | Chemistry - Data processing |
| ISBN | 1-83880-068-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910417992103321 |
| London : , : IntechOpen, , 2020 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Cheminformatics and its Applications / / edited by Amalia Stefaniu, Azhar Rasul, Ghulam Hussain
| Cheminformatics and its Applications / / edited by Amalia Stefaniu, Azhar Rasul, Ghulam Hussain |
| Pubbl/distr/stampa | London : , : IntechOpen, , 2020 |
| Descrizione fisica | 1 online resource (xiii, 175 pages) |
| Disciplina | 542.85 |
| Soggetto topico |
Chemistry - Data processing
Cheminformatics |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910688215603321 |
| London : , : IntechOpen, , 2020 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Chemoinformatica : soluzioni e strumenti per scienze e tecnologie biomediche / Massimo Mabilia ... [et al.] ; presentazione a cura di Angelo Fiori
| Chemoinformatica : soluzioni e strumenti per scienze e tecnologie biomediche / Massimo Mabilia ... [et al.] ; presentazione a cura di Angelo Fiori |
| Pubbl/distr/stampa | Springer-Verlag Italia, : Milano, 2012 |
| Descrizione fisica | XXII, 184 p. : ill. ; 23 cm |
| Disciplina | 542.85 |
| Soggetto non controllato | Chimica - Applicazioni del computer |
| ISBN | 9788847024083 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | ita |
| Record Nr. | UNINA-9910559500003321 |
| Springer-Verlag Italia, : Milano, 2012 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Chemoinformatics : a textbook / / Johann Gasteiger and Thomas Engel (editors)
| Chemoinformatics : a textbook / / Johann Gasteiger and Thomas Engel (editors) |
| Pubbl/distr/stampa | Weinheim : , : Wiley-VCH GmbH & Co. KGaA, , [2003] |
| Descrizione fisica | 1 online resource (682 p.) |
| Disciplina | 542.85 |
| Soggetto topico |
Cheminformatics
Structure-activity relationships (Biochemistry) Chemical reactions |
| ISBN |
1-280-55862-8
9786610558629 3-527-60650-5 3-527-60164-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Chemoinformatics; Foreword; Contents; Preface; Addresses of the Authors; 1 Introduction; 1.1 The Domain of Chemistry; 1.2 A Chemist's Fundamental Questions; 1.3 The Scope of Chemoinformatics; 1.4 Learning in Chemoinformatics; 1.5 Major Tasks; 1.5.1 Representation of the Objects; 1.5.2 Data; 1.5.3 Learning; 1.6 History of Chemoinformatics; 1.6.1 Structure Databases; 1.6.2 Quantitative Structure-Activity Relationships; 1.6.3 Molecular Modeling; 1.6.4 Structure Elucidation; 1.6.5 Chemical Reactions and Synthesis Design; 1.7 The Scope of this Book; 1.8 Teaching Chemoinformatics
2 Representation of Chemical Compounds2.1 Introduction; 2.2 Chemical Nomenclature; 2.2.1 Development of Chemical Nomenclature; 2.2.2 Representation of Chemical Elements; 2.2.2.1 Characterization of Elements; 2.2.3 Representation of the Empirical Formulas of (Inorganic) Compounds; 2.2.3.1 Present-Day Representation; 2.2.4 Representation of the Empirical Formulas of Organic Compounds; 2.2.4.1 Present-Day Representation; 2.2.5 Systematic Nomenclature of Inorganic and Organic Compounds; 2.3 Line Notations; 2.3.1 Wiswesser Line Notation; 2.3.1.1 Applications; 2.3.2 ROSDAL; 2.3.2.1 Applications 2.3.3 The SMILES Coding2.3.3.1 Applications; 2.3.4 Sybyl Line Notation; 2.3.4.1 Applications; 2.4 Coding the Constitution; 2.4.1 Graph Theory; 2.4.1.1 Basics of Graph Theory; 2.4.2 Matrix Representations; 2.4.2.1 Adjacency Matrix; 2.4.2.2 Distance Matrix; 2.4.2.3 Atom Connectivity Matrix; 2.4.2.4 Incidence Matrix; 2.4.2.5 Bond Matrix; 2.4.3 Connection Table; 2.4.4 Input and Output of Chemical Structures; 2.4.5 Standard Structure Exchange Formats; 2.4.6 Tutorial: Molfiles and SDfiles; 2.4.6.1 Structure of a Molfile; 2.4.6.2 Structure of an SDfile; 2.4.6.3 Libraries and Toolkits 2.5 Processing Constitutional Information2.5.1 Ring Perception; 2.5.1.1 Minimum Number of Cycles; 2.5.1.2 All Cycles; 2.5.1.3 Smallest Fundamental Basis; 2.5.2 Unambiguous and Unique Representations; 2.5.2.1 Structure Isomers and Isomorphism; 2.5.2.2 Canonicalization; 2.5.3 The Morgan Algorithm; 2.5.3.1 Tutorial: Morgan Algorithm; 2.6 Beyond a Connection Table; 2.6.1 Deficiencies in Representing Molecular Structures by a Connection Table; 2.6.2 Representation of Molecular Structures by Electron Systems; 2.6.2.1 General Concepts; 2.6.2.2 Simple Single and Double Bonds 2.6.2.3 Conjugation and Aromaticity2.6.2.4 Orthogonality of π-Systems; 2.6.2.5 Non-bonding Orbitals; 2.6.2.6 Charged Species and Radicals; 2.6.2.7 Ionized States; 2.6.2.8 Electron-Deficient Compounds; 2.6.2.9 Organometallic Compounds; 2.6.3 Generation of RAMSES from a VB Representation; 2.7 Special Notations of Chemical Structures; 2.7.1 Markush Structures; 2.7.2 Fragment Coding; 2.7.2.1 Applications; 2.7.3 Fingerprints; 2.7.3.1 ""Hashed Fingerprints""; 2.7.4 Hash Codes; 2.7.4.1 Applications; 2.8 Representation of Stereochemistry; 2.8.1 General Concepts 2.8.2 Representation of Configuration Isomers and Molecular Chirality |
| Record Nr. | UNINA-9910146237303321 |
| Weinheim : , : Wiley-VCH GmbH & Co. KGaA, , [2003] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Chemoinformatics : a textbook / / Johann Gasteiger and Thomas Engel (editors)
| Chemoinformatics : a textbook / / Johann Gasteiger and Thomas Engel (editors) |
| Pubbl/distr/stampa | Weinheim : , : Wiley-VCH GmbH & Co. KGaA, , [2003] |
| Descrizione fisica | 1 online resource (682 p.) |
| Disciplina | 542.85 |
| Soggetto topico |
Cheminformatics
Structure-activity relationships (Biochemistry) Chemical reactions |
| ISBN |
1-280-55862-8
9786610558629 3-527-60650-5 3-527-60164-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Chemoinformatics; Foreword; Contents; Preface; Addresses of the Authors; 1 Introduction; 1.1 The Domain of Chemistry; 1.2 A Chemist's Fundamental Questions; 1.3 The Scope of Chemoinformatics; 1.4 Learning in Chemoinformatics; 1.5 Major Tasks; 1.5.1 Representation of the Objects; 1.5.2 Data; 1.5.3 Learning; 1.6 History of Chemoinformatics; 1.6.1 Structure Databases; 1.6.2 Quantitative Structure-Activity Relationships; 1.6.3 Molecular Modeling; 1.6.4 Structure Elucidation; 1.6.5 Chemical Reactions and Synthesis Design; 1.7 The Scope of this Book; 1.8 Teaching Chemoinformatics
2 Representation of Chemical Compounds2.1 Introduction; 2.2 Chemical Nomenclature; 2.2.1 Development of Chemical Nomenclature; 2.2.2 Representation of Chemical Elements; 2.2.2.1 Characterization of Elements; 2.2.3 Representation of the Empirical Formulas of (Inorganic) Compounds; 2.2.3.1 Present-Day Representation; 2.2.4 Representation of the Empirical Formulas of Organic Compounds; 2.2.4.1 Present-Day Representation; 2.2.5 Systematic Nomenclature of Inorganic and Organic Compounds; 2.3 Line Notations; 2.3.1 Wiswesser Line Notation; 2.3.1.1 Applications; 2.3.2 ROSDAL; 2.3.2.1 Applications 2.3.3 The SMILES Coding2.3.3.1 Applications; 2.3.4 Sybyl Line Notation; 2.3.4.1 Applications; 2.4 Coding the Constitution; 2.4.1 Graph Theory; 2.4.1.1 Basics of Graph Theory; 2.4.2 Matrix Representations; 2.4.2.1 Adjacency Matrix; 2.4.2.2 Distance Matrix; 2.4.2.3 Atom Connectivity Matrix; 2.4.2.4 Incidence Matrix; 2.4.2.5 Bond Matrix; 2.4.3 Connection Table; 2.4.4 Input and Output of Chemical Structures; 2.4.5 Standard Structure Exchange Formats; 2.4.6 Tutorial: Molfiles and SDfiles; 2.4.6.1 Structure of a Molfile; 2.4.6.2 Structure of an SDfile; 2.4.6.3 Libraries and Toolkits 2.5 Processing Constitutional Information2.5.1 Ring Perception; 2.5.1.1 Minimum Number of Cycles; 2.5.1.2 All Cycles; 2.5.1.3 Smallest Fundamental Basis; 2.5.2 Unambiguous and Unique Representations; 2.5.2.1 Structure Isomers and Isomorphism; 2.5.2.2 Canonicalization; 2.5.3 The Morgan Algorithm; 2.5.3.1 Tutorial: Morgan Algorithm; 2.6 Beyond a Connection Table; 2.6.1 Deficiencies in Representing Molecular Structures by a Connection Table; 2.6.2 Representation of Molecular Structures by Electron Systems; 2.6.2.1 General Concepts; 2.6.2.2 Simple Single and Double Bonds 2.6.2.3 Conjugation and Aromaticity2.6.2.4 Orthogonality of π-Systems; 2.6.2.5 Non-bonding Orbitals; 2.6.2.6 Charged Species and Radicals; 2.6.2.7 Ionized States; 2.6.2.8 Electron-Deficient Compounds; 2.6.2.9 Organometallic Compounds; 2.6.3 Generation of RAMSES from a VB Representation; 2.7 Special Notations of Chemical Structures; 2.7.1 Markush Structures; 2.7.2 Fragment Coding; 2.7.2.1 Applications; 2.7.3 Fingerprints; 2.7.3.1 ""Hashed Fingerprints""; 2.7.4 Hash Codes; 2.7.4.1 Applications; 2.8 Representation of Stereochemistry; 2.8.1 General Concepts 2.8.2 Representation of Configuration Isomers and Molecular Chirality |
| Record Nr. | UNINA-9910830816903321 |
| Weinheim : , : Wiley-VCH GmbH & Co. KGaA, , [2003] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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