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Computer aided drug design (CADD) : from ligand-based methods to structure-based approaches /
| Clasificación: | Libro Electrónico |
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| Otros Autores: | , |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
San Diego :
Elsevier,
2022.
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| Colección: | Drug Discovery Update.
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| Temas: | |
| Acceso en línea: | Texto completo |
| Notas: | 5. Receptor-based de novo design. |
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| Descripción Física: | 1 online resource (324 pages). |
| Bibliografía: | References -- Chapter 7: Structure-based drug design (SBDD) -- Chapter outline -- 1. Computer-aided drug design -- 2. Structure-based drug design (SBDD) -- 2.1. Overview of the processes involved in structure-based drug design (SBDD)39 -- 2.2. Examples of SBDD -- 2.3. Case study of SBDD -- 3. Molecular docking -- 3.1. Various models pertaining to molecular docking -- 3.2. Classification of molecular docking systems -- 3.3. Docking based screening -- 3.4. Molecular docking steps and procedure/docking protocol -- 4. Molecular dynamics -- 4.1. Applications of MD -- 4.2. Binding free energy calculations with MMGBSA/PBSA -- 4.3. Molecular dynamics simulation using DESMOND -- 4.4. Case study -- 5. Conclusion -- References -- Chapter 8: Recent advances in CADD -- Chapter outline -- 1. Introduction -- 2. Role of informatics in drug discovery -- 2.1. Chemoinformatics in drug discovery -- 2.1.1. Database generation -- 2.1.2. Chemical descriptors -- 2.1.3. Role of informatics in drug development -- Identification of problem (disease) -- Target validation -- Identification and optimization of lead -- Preclinical and clinical trials -- Approval and commercialization -- 2.1.4. Role of omics in drug discovery -- Genomics -- Transcriptomics -- Proteomics -- Metabolomics -- 3. Databases used in drug discovery -- 3.1. Recent trends of ADMET -- 3.2. Prediction of physicochemical properties -- 3.2.1. Solubility -- 3.2.2. Ionization constant -- 3.2.3. Lipophilicity -- 3.3. Prediction of ADMET properties -- 3.3.1. Absorption -- 3.3.2. Distribution -- 3.3.3. Metabolism -- 3.3.4. Excretion -- 3.3.5. Toxicity -- 4. Fragment-based drug design -- 4.1. Library design for FBDD -- 4.2. Strategies in fragment-based drug design -- 4.2.1. Fragment growing -- 4.2.2. Fragment linking -- 4.2.3. Fragment merging -- 4.3. General consideration on fragment-based drug design. |
| ISBN: | 9780323914338 0323914330 |