Abstract
This comprehensive review describes contemporary computational (in silico) quantitative structure-activity relationship (QSAR) approaches that have been used to elucidate the molecular features that influence the Absorption, Distribution, Metabolism and Elimination (ADME) of drugs. Recent studies have applied 2D and 3D QSAR, pharmacophore approaches and nonlinear techniques (for example: recursive partitioning, neural networks and support vector machines) to model ADME processes. Furthermore, this review highlights some of the challenges and opportunities for future research; the need to develop ‘global’ models and to extend the QSAR for the protein transporters that influence ADME.
Keywords: In silico, QSAR, ADME, drug metabolism, pharmacokinetics, statistical methods, protein transporters
Current Chemical Biology
Title: Advancements in Predictive In Silico Models for ADME
Volume: 2 Issue: 3
Author(s): Kamaldeep K. Chohan, Stuart W. Paine and Nigel J. Waters
Affiliation:
Keywords: In silico, QSAR, ADME, drug metabolism, pharmacokinetics, statistical methods, protein transporters
Abstract: This comprehensive review describes contemporary computational (in silico) quantitative structure-activity relationship (QSAR) approaches that have been used to elucidate the molecular features that influence the Absorption, Distribution, Metabolism and Elimination (ADME) of drugs. Recent studies have applied 2D and 3D QSAR, pharmacophore approaches and nonlinear techniques (for example: recursive partitioning, neural networks and support vector machines) to model ADME processes. Furthermore, this review highlights some of the challenges and opportunities for future research; the need to develop ‘global’ models and to extend the QSAR for the protein transporters that influence ADME.
Export Options
About this article
Cite this article as:
Chohan K. Kamaldeep, Paine W. Stuart and Waters J. Nigel, Advancements in Predictive In Silico Models for ADME, Current Chemical Biology 2008; 2 (3) . https://dx.doi.org/10.2174/2212796810802030215
DOI https://dx.doi.org/10.2174/2212796810802030215 |
Print ISSN 2212-7968 |
Publisher Name Bentham Science Publisher |
Online ISSN 1872-3136 |
- Author Guidelines
- Graphical Abstracts
- Fabricating and Stating False Information
- Research Misconduct
- Post Publication Discussions and Corrections
- Publishing Ethics and Rectitude
- Increase Visibility of Your Article
- Archiving Policies
- Peer Review Workflow
- Order Your Article Before Print
- Promote Your Article
- Manuscript Transfer Facility
- Editorial Policies
- Allegations from Whistleblowers
- Announcements
Related Articles
-
Major CYP450 Polymorphism among Saudi Patients
Drug Metabolism Letters Retinoic Acid Signaling in P19 Stem Cell Differentiation
Anti-Cancer Agents in Medicinal Chemistry Disposition of Pharmacologically Active Dietary Isoflavones in Biological Systems
Current Drug Metabolism Determination of the Sodium Concentration in Brazilian Light and Non- Light Powdered Instant Soups by Flame Photometry
Current Nutrition & Food Science New Adamantane Derivatives with Sigma Affinity and Antiproliferative Activity
Medicinal Chemistry Pharmacogenomics of Cytochrome P450 Enzymes in Tumours
Current Pharmacogenomics Oxidative Stress and Neurodegenerative Diseases: Looking for a Therapeutic Solution Inspired on Benzopyran Chemistry
Current Topics in Medicinal Chemistry New Biomarkers for Colon Cancer Diagnosis: A Review of Recent Patents
Recent Patents on Biomarkers Combination of Electrochemical, Spectrometric and Other Analytical Techniques for High Throughput Screening of Pharmaceutically Active Compounds
Combinatorial Chemistry & High Throughput Screening Aptamer-Based Fluorescent Biosensors
Current Medicinal Chemistry Natural Compounds and Plant Extracts as Therapeutics Against Chronic Inflammation in Alzheimer's Disease - A Translational Perspective
CNS & Neurological Disorders - Drug Targets Functional Nucleic Acids in High Throughput Screening and Drug Discovery
Combinatorial Chemistry & High Throughput Screening Nanoplatforms for Promoting Osteogenesis in Ovariectomy-Induced Osteoporosis in the Experimental Model
Current Nanomedicine Latest Evidence on the Role of Multiparametric Magnetic Resonance Imaging in Active Surveillance for Insignificant Prostate Cancer: A Systematic Review
Anti-Cancer Agents in Medicinal Chemistry Boronate Can Be the Fluorogenic Switch for the Detection of Hydrogen Peroxide
Current Medicinal Chemistry Chondroitin Sulphate Decorated Polymeric Nanoparticles: An Effective Carrier for Enhancement of Lung Cancer Targeting Capabilities of Anticancer Drug
Current Nanomedicine Advances in Metabonomics on Infectious Diseases
Current Metabolomics Melatonin, its Metabolites and its Synthetic Analogs as Multi-Faceted Compounds: Antioxidant, Prooxidant and Inhibitor of Bioactivation Reactions
Current Medicinal Chemistry Adult Stem Cell Therapy for Cardiac Repair in Patients After Acute Myocardial Infarction Leading to Ischemic Heart Failure: An Overview of Evidence from the Recent Clinical Trials
Current Cardiology Reviews Molecular Diagnosis in Autoimmune Skin Blistering Conditions
Current Molecular Medicine