Virtual ADMET Assessment in Target Selection and Maturation.
Testa, B.
Virtual ADMET Assessment in Target Selection and Maturation. - Amsterdam : IOS Press, 2006. - 1 online resource (268 pages) - Solvay Pharmaceuticals Conferences, v. 6 1566-7685 ; . - Solvay Pharmaceuticals Conferences ; v. 6. .
Includes bibliographical references and index.
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.
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.
9781433701559 (electronic bk.) 1433701553 (electronic bk.) 9781429467728 (electronic bk.) 142946772X (electronic bk.) 9781607502197 1607502194 (hardcover)
978-1-58603-703-1 IOS Press http://www.iospress.nl
Drug development--Data processing--Congresses.
Drug development--Congresses.
Drugs.
Pharmacokinetics.
Drugs--Design.
Pharmaceutical Preparations
Pharmacokinetics
Drug Design
Computational Biology
Médicaments--Développement--Informatique--Congrès.
Médicaments--Développement--Congrès.
Médicaments.
Pharmacocinétique.
Médicaments--Conception.
Bio-informatique.
MEDICAL--Drug Guides.
MEDICAL--Pharmacology.
MEDICAL--Pharmacy.
MEDICAL--Nursing--Pharmacology.
Drug development.
Electronic book.
Congress
Electronic books.
Conference papers and proceedings.
Conference papers and proceedings.
Actes de congrès.
RM301.25 .V575 2006eb
615/.190285
2008 G-399 QV 744 / V818 2006
Virtual ADMET Assessment in Target Selection and Maturation. - Amsterdam : IOS Press, 2006. - 1 online resource (268 pages) - Solvay Pharmaceuticals Conferences, v. 6 1566-7685 ; . - Solvay Pharmaceuticals Conferences ; v. 6. .
Includes bibliographical references and index.
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.
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.
9781433701559 (electronic bk.) 1433701553 (electronic bk.) 9781429467728 (electronic bk.) 142946772X (electronic bk.) 9781607502197 1607502194 (hardcover)
978-1-58603-703-1 IOS Press http://www.iospress.nl
Drug development--Data processing--Congresses.
Drug development--Congresses.
Drugs.
Pharmacokinetics.
Drugs--Design.
Pharmaceutical Preparations
Pharmacokinetics
Drug Design
Computational Biology
Médicaments--Développement--Informatique--Congrès.
Médicaments--Développement--Congrès.
Médicaments.
Pharmacocinétique.
Médicaments--Conception.
Bio-informatique.
MEDICAL--Drug Guides.
MEDICAL--Pharmacology.
MEDICAL--Pharmacy.
MEDICAL--Nursing--Pharmacology.
Drug development.
Electronic book.
Congress
Electronic books.
Conference papers and proceedings.
Conference papers and proceedings.
Actes de congrès.
RM301.25 .V575 2006eb
615/.190285
2008 G-399 QV 744 / V818 2006