Abstract
With the dawn of new century, major technological advances in the drug discovery field have revolutionized absorption, distribution, metabolism, excretion and toxicity (ADME/T) profiling of new chemical entities (NCEs) among others. The progress made in the in vitro experimental determination of the ADME/T properties fueled the growth in the so-called predictive ADME/T. The process of in silico model development improved significantly with the availability of high quality data as well newer, more accurate statistical methods of analysis. Even several such models appear in the literature regularly, the prediction accuracy is limited to ‘local’ rather than ‘global’ applicability domain in majority of the cases. Majority of the efforts are still needed to address several issues such as data quality, accuracy of the results, etc., to increase the usefulness of these models. The ultimate aim is to develop in silico ADME/T models which will largely replace their in vitro experimental counterparts. The current review article discusses the two-dimensional (2D) approaches used in the predictive ADME/T model development and their limitations and usefulness in the discovery process.
Keywords: ADME/T modeling, ADME/T predictions, QSAR, QSPR, ANN, computational toxicology
Current Topics in Medicinal Chemistry
Title: Two-Dimensional (2D) In Silico Models for Absorption, Distribution, Metabolism, Excretion and Toxicity (ADME/T) in Drug Discovery
Volume: 10 Issue: 1
Author(s): Prashant S. Kharkar
Affiliation:
Keywords: ADME/T modeling, ADME/T predictions, QSAR, QSPR, ANN, computational toxicology
Abstract: With the dawn of new century, major technological advances in the drug discovery field have revolutionized absorption, distribution, metabolism, excretion and toxicity (ADME/T) profiling of new chemical entities (NCEs) among others. The progress made in the in vitro experimental determination of the ADME/T properties fueled the growth in the so-called predictive ADME/T. The process of in silico model development improved significantly with the availability of high quality data as well newer, more accurate statistical methods of analysis. Even several such models appear in the literature regularly, the prediction accuracy is limited to ‘local’ rather than ‘global’ applicability domain in majority of the cases. Majority of the efforts are still needed to address several issues such as data quality, accuracy of the results, etc., to increase the usefulness of these models. The ultimate aim is to develop in silico ADME/T models which will largely replace their in vitro experimental counterparts. The current review article discusses the two-dimensional (2D) approaches used in the predictive ADME/T model development and their limitations and usefulness in the discovery process.
Export Options
About this article
Cite this article as:
Kharkar S. Prashant, Two-Dimensional (2D) In Silico Models for Absorption, Distribution, Metabolism, Excretion and Toxicity (ADME/T) in Drug Discovery, Current Topics in Medicinal Chemistry 2010; 10 (1) . https://dx.doi.org/10.2174/156802610790232224
DOI https://dx.doi.org/10.2174/156802610790232224 |
Print ISSN 1568-0266 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4294 |
Call for Papers in Thematic Issues
Medicinal Chemistry Advancement in Life-Threatening Diseases
The current issue will highlight concise reports that specify ground-breaking insights, including the novel discovery of drug targets and their action mechanism or drugs of novel classes. These are projected to encourage medicinal chemistry future efforts to address the most challenging medical needs. The current issue highlights further efforts to ...read more
- 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
-
Histone Methyltransferase Inhibitors: Novel Epigenetic Agents for Cancer Treatment
Current Medicinal Chemistry Nitric Oxide-Releasing Biomaterials for Biomedical Applications
Current Medicinal Chemistry Beta-Blockers in the Treatment of Dilated Cardiomyopathy: Which is the Best?
Current Pharmaceutical Design Effectors of Fatty Acid Oxidation Reduction: Promising New Anti-Ischaemic Agents
Current Pharmaceutical Design Myocardial Inflammation in Autoimmune Diseases: Investigation by Cardiovascular Magnetic Resonance and Endomyocardial Biopsy
Inflammation & Allergy - Drug Targets (Discontinued) Target-oriented Mechanisms of Novel Herbal Therapeutics in the Chemotherapy of Gastrointestinal Cancer and Inflammation
Current Pharmaceutical Design Surgical Management of Heart Failure
Current Cardiology Reviews Cognitive Function and Heart Failure: The Role of the Adrenergic System
Recent Patents on Endocrine, Metabolic & Immune Drug Discovery (Discontinued) Cancer Treatment-Induced Cardiotoxicity: a Cardiac Stem Cell Disease?
Cardiovascular & Hematological Agents in Medicinal Chemistry Postoperative Atrial Fibrillation - What Do We Really Know?
Current Vascular Pharmacology Mineralocorticoid Receptor Blockade in the Protection of Target Organ Damage
Cardiovascular & Hematological Agents in Medicinal Chemistry Alterations in the Vascular Reactivity of Aorta in the Early and Late Phase of Adjuvant-Induced Arthritis in Rat
Vascular Disease Prevention (Discontinued) Gene and Stem Cell Therapy in the Treatment of Erectile Dysfunction and Pulmonary Hypertension; Potential Treatments for the Common Problem of Endothelial Dysfunction
Current Gene Therapy Carbon Monoxide, A Two-Face for the Protection of the Liver
Current Pharmaceutical Biotechnology Optimal Sequencing of New Drugs in Metastatic Castration-Resistant Prostate Cancer: Dream or Reality?
Current Drug Targets Chylothorax
Current Respiratory Medicine Reviews Morphological and Molecular Changes of the Myocardium After Left Ventricular Mechanical Support
Current Cardiology Reviews Aldosterone Receptor Antagonists and Cardiovascular Disease: Do We Need a Change of the Guard?
Cardiovascular & Hematological Agents in Medicinal Chemistry Protein disulfide isomerase and Nox: new partners in redox signaling
Current Pharmaceutical Design COVID-19 Severity: Lung-Heart Interplay
Current Cardiology Reviews