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Current Trends in Computational Modeling for Drug Discovery / / edited by Supratik Kar, Jerzy Leszczynski
| Current Trends in Computational Modeling for Drug Discovery / / edited by Supratik Kar, Jerzy Leszczynski |
| Autore | Kar Supratik |
| Edizione | [1st ed. 2023.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2023 |
| Descrizione fisica | 1 online resource (311 pages) |
| Disciplina |
541.2
615.19 |
| Altri autori (Persone) | LeszczynskiJerzy |
| Collana | Challenges and Advances in Computational Chemistry and Physics |
| Soggetto topico |
Drugs—Design
Molecules—Models Chemistry—Data processing Medicinal chemistry Pharmacology Structure-Based Drug Design Molecular Modelling Computational Chemistry Medicinal Chemistry |
| ISBN | 3-031-33871-5 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | SBDD and its challenges -- In silico discovery of class IIb HDAC inhibitors: The state of art -- Role of computational modelling in drug discovery for Alzheimer’s disease -- Computational Modeling in the Development of Antiviral Agents -- Targeted computational approaches to identify potential inhibitors for Nipah virus -- Role of Computational Modelling in Drug Discovery for HIV -- Recent insight of the emerging severe fever with thrombocytopenia syndrome virus: drug discovery, therapeutic options, and limitations -- Computational toxicological aspects in drug design and discovery, screening adverse effects -- Read-Across and RASAR tools from the DTC Laboratory -- Databases for Drug Discovery and Development. |
| Record Nr. | UNINA-9910734828903321 |
Kar Supratik
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| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2023 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Native Epoxide und Epoxidharze - ein Beitrag zur ökologischen Chemie / / von Bernhard Adler
| Native Epoxide und Epoxidharze - ein Beitrag zur ökologischen Chemie / / von Bernhard Adler |
| Autore | Adler Bernhard |
| Edizione | [1st ed. 2017.] |
| Pubbl/distr/stampa | Berlin, Heidelberg : , : Springer Berlin Heidelberg : , : Imprint : Springer Spektrum, , 2017 |
| Descrizione fisica | 1 online resource (VII, 147 S. 49 Abb.) |
| Disciplina | 668.374 |
| Soggetto topico |
Green chemistry
Environmental chemistry Chemistry, Technical Chemistry—Data processing Green Chemistry Environmental Chemistry Industrial Chemistry Computational Chemistry |
| ISBN | 3-662-55614-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | ger |
| Nota di contenuto | 1 Einleitung -- 2 Computersimulationen zur Mutagenität von synthetischen und nativen Epoxiden -- 3 Native Öle und Fette -- 4 Native Epoxide, ihre Herstellung und Eigenschaften -- 5 1K-Formierungen -- 6 2K-Formierungen -- 7 Native Polymerschäume -- 8 Methylester und Methylesterepoxide -- 9 Verwertung der Ab- und Byprodukte -- 10 Biodegradation und Hydrolysebeständigkeit -- 11 Epoxide aus ökologischer Chemie -- 12 Analytik, technische Kenndaten und Produktdatenblätter -- 13 Anhang. |
| Record Nr. | UNINA-9910483091403321 |
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Adler Bernhard
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| Berlin, Heidelberg : , : Springer Berlin Heidelberg : , : Imprint : Springer Spektrum, , 2017 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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QSPR/QSAR Analysis Using SMILES and Quasi-SMILES / / edited by Alla P. Toropova, Andrey A. Toropov
| QSPR/QSAR Analysis Using SMILES and Quasi-SMILES / / edited by Alla P. Toropova, Andrey A. Toropov |
| Edizione | [1st ed. 2023.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2023 |
| Descrizione fisica | 1 online resource (470 pages) |
| Disciplina | 542.85 |
| Collana | Challenges and Advances in Computational Chemistry and Physics |
| Soggetto topico |
Chemistry—Data processing
Quantum physics Computer simulation Chemistry, Physical and theoretical Model theory Computational Chemistry Quantum Simulations Theoretical Chemistry Model Theory |
| ISBN | 3-031-28401-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Part I - Theoretical conceptions -- Fundamentals of mathematical modeling of chemicals through QSPR/QSAR -- Molecular descriptors in QSPR/QSAR modeling -- Application of SMILES to cheminformatics and generation of optimum SMILES descriptors using CORAL software -- Part II - SMILES based descriptors -- All SMILES Variational Autoencoder for Molecular Property Prediction and Optimization -- SMILES based bioactivity descriptors to model the anti-Dengue virus activity: A case study -- Part III - SMILES for QSPR/QSAR with optimal descriptors -- QSPR models for prediction of redox potentials using optimal descriptors -- Building up QSPR for polymers endpoints by using SMILES-based optimal descriptors -- Part IV - Quasi-SMILES for QSPR/QSAR -- Quasi-SMILES based QSPR/QSAR modeling -- Quasi-SMILES Based Mathematical Model for the Prediction of Percolation Threshold for Conductive Polymer Composites -- On the possibility to build up the QSAR model of different kinds of inhibitory activity for a large list of Human Intestinal Transporter using quasi-SMILES -- Quasi-SMILES as a tool for peptide QSAR modelling -- Part V - SMILES and quasi-SMILES for QSPR/QSAR -- SMILES and quasi-SMILES descriptors in QSAR/QSPR modeling of diverse materials properties in safety and environment application -- SMILES and quasi-SMILES in QSAR Modeling for Prediction of Physicochemical and Biochemical Properties -- Part VI - Possible ways of nano-QSPR/nano-QSAR evolution -- The CORAL software as a tool to develop models for nanomaterials’ endpoints -- Employing Quasi-SMILES notation in development of nano-QSPR models for nanofluids -- Part VII - Possible ways of QSPR/QSAR evolution in the future -- On complementary approaches of assessing the predictive potential of QSPR/QSAR-models -- CORAL: Predictions of Quality of Rice based on Retention index using a combination of Correlation intensity index and Consensus modelling. |
| Record Nr. | UNINA-9910731465303321 |
| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2023 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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