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Record Nr. |
UNINA9910450847803321 |
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Titolo |
Virtual ADMET assessment in target selection and maturation [[electronic resource] /] / edited by B. Testa and L. Turski |
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Pubbl/distr/stampa |
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Amsterdam ; ; Washington, DC, : IOS Press, c2006 |
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ISBN |
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1-280-81056-4 |
9786610810567 |
1-4294-6772-X |
1-60750-219-4 |
600-00-0604-7 |
1-4337-0155-3 |
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Descrizione fisica |
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1 online resource (268 p.) |
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Collana |
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Solvay Pharmaceuticals Conferences, , 1566-7685 ; ; v. 6 |
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Altri autori (Persone) |
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TestaBernard |
TurskiLechoslaw |
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Disciplina |
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Soggetti |
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Drug development - Computer simulation |
Pharmacology |
Electronic books. |
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Lingua di pubblicazione |
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Formato |
Materiale a stampa |
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Livello bibliografico |
Monografia |
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Note generali |
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Organized May 11-13th, 2005 in Lucerne, Switzerland. |
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Nota di bibliografia |
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Includes bibliographical references and index. |
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Nota di contenuto |
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Preface; List of Contributors; Contents; Conference Preface; The Risky Business of Developing Drugs; Benefits and Limits of in Silico Predictions; Musings on ADME Predictions and Molecular Structure; Lipophilicity: Its Calculation and Application in ADMET Predictions; Interpretation of the Role of the Electrotopological State and Molecular Connectivity Indices in the Prediction of Physical Properties and ADME-Tox Behavior - Case Study: Human Plasma Protein Binding; Molecular Descriptors for Predicting ADMET Properties; Molecular Fields to Assess Recognition Forces and Property Spaces |
Extracting Pharmacophores from Bio-Active MoleculesIn Silico Models for Human Bioavailability; In Silico Models to Predict Brain Uptake; Algorithms to Predict Affinity for Transporters; Predicting Affinity for and Metabolism by Cytochromes P450; Expert Systems to Predict Biotransformation; Expert Systems to Predict Toxicity; From in Vivo to in Vitro/in Silico ADME: Progress and Challenges; Author Index |
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Sommario/riassunto |
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Today, biologists and medicinal chemists realize that there is a strong relationship between pharmacodynamic (what the drug does to the organism) and pharmacokinetic (what the organism does to the drug) effects. A significant contributing factor to the evolution in drug discovery was the methodological and technological revolution with the advent of combinatorial chemistry, high-throughput screening and profiling, and in silico prediction of target-based activity and ADMET (absorption, distribution, metabolism, excretion and toxicity) properties. High-throughput screening and in silico methods |
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