Abstract
The integration of early ADMET (absorption, distribution, metabolism, excretion and toxicity) profiling, or simply prediction, of lead molecules to speed-up the lead selection further for phase-I trial without losing large amount of revenue. The ADMET profiling and prediction is mostly dependent of a number of molecular descriptors, for example, Lipinskis Rule of 5 (Ro5). Recently a large number of articles have been reporting that it possible to do some prediction of the ADMET properties using the structural features of the molecules, utilizing several and multiple approaches. One of the most important approaches is the QSAR/QSPR modelling of the data derived from their activity profiles and their different structural features (i.e., quantitative molecular descriptors).
Keywords: ADMET, drugability, molecular descriptor, QSAR modeling, logP, logD, artificial neural network, PSA, multiple linear regressions, machine learning, support vector machine, inductive logic programming
Current Drug Metabolism
Title: Predictions of the ADMET Properties of Candidate Drug Molecules Utilizing Different QSAR/QSPR Modelling Approaches
Volume: 11 Issue: 4
Author(s): Mahmud Tareq Hassan Khan
Affiliation:
Keywords: ADMET, drugability, molecular descriptor, QSAR modeling, logP, logD, artificial neural network, PSA, multiple linear regressions, machine learning, support vector machine, inductive logic programming
Abstract: The integration of early ADMET (absorption, distribution, metabolism, excretion and toxicity) profiling, or simply prediction, of lead molecules to speed-up the lead selection further for phase-I trial without losing large amount of revenue. The ADMET profiling and prediction is mostly dependent of a number of molecular descriptors, for example, Lipinskis Rule of 5 (Ro5). Recently a large number of articles have been reporting that it possible to do some prediction of the ADMET properties using the structural features of the molecules, utilizing several and multiple approaches. One of the most important approaches is the QSAR/QSPR modelling of the data derived from their activity profiles and their different structural features (i.e., quantitative molecular descriptors).
Export Options
About this article
Cite this article as:
Tareq Hassan Khan Mahmud, Predictions of the ADMET Properties of Candidate Drug Molecules Utilizing Different QSAR/QSPR Modelling Approaches, Current Drug Metabolism 2010; 11 (4) . https://dx.doi.org/10.2174/138920010791514306
DOI https://dx.doi.org/10.2174/138920010791514306 |
Print ISSN 1389-2002 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5453 |
Call for Papers in Thematic Issues
Interaction between drugs and endocrine diseases
The introduction of highly active antiretroviral therapy accelerated studies and our understanding on the interaction between pharmacological therapies and endocrine diseases. Drugs can precipitate endocrine via different mechanisms, including direct alteration of hormone production and secretion, dysregulation of hormonal axis, effects on hormonal transport, receptor-binding, and cellular signalling. Common drug-induced ...read more
Tissue Distribution and Metabolism of Micro- and Nanoparticles and Medical Implants
With the continuous advancement of modern science and engineering, numerous functional materials and active molecules have been developed and utilized in various industrial, medical, and food applications. Many of these can enter the body, either actively or passively, and have significant and intricate impacts on human health. For example, biomaterials ...read more
Related Journals
- 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
-
Radioprotective Role of Natural Polyphenols: From Sources to Mechanisms
Anti-Cancer Agents in Medicinal Chemistry Approaches to Improve Cellular Retention of Radiohalogen Labels Delivered by Internalising Tumour-Targeting Proteins and Peptides
Current Medicinal Chemistry Cancer Imaging Agents for Positron Emission Tomography: Beyond FDG
Current Medical Imaging Circulating Levels of Soluble Angiogenic Factors in Multiple Myeloma: Correlation with Parameters of Disease Activity and Prognosis
Current Angiogenesis (Discontinued) Epigenetic Regulation of Trinucleotide Repeat Expansions and Contractions and the “Biased Embryos” Hypothesis for Rapid Morphological Evolution
Current Genomics Ligand-Based Computer-Aided Discovery of Tyrosinase Inhibitors. Applications of the TOMOCOMD-CARDD Method to the Elucidation of New Compounds
Current Pharmaceutical Design Perinatal Management of Fetal Tumors
Current Pediatric Reviews Exploring the Role of Phytochemicals as Potent Natural Photosensitizers in Photodynamic Therapy
Anti-Cancer Agents in Medicinal Chemistry Non-Photoinduced Biological Properties of Verteporfin
Current Medicinal Chemistry Evaluation of Tricine and EDDA as Co-ligands for <sup>99m</sup>Tc-Labeled HYNIC-MSH Analogs for Melanoma Imaging
Anti-Cancer Agents in Medicinal Chemistry Vaccine Therapy for Hepatitis B Virus Carrier
Current Drug Targets - Infectious Disorders Vascular Endothelial Growth Factor as an Anti-Angiogenic Target for Cancer Therapy
Current Drug Targets Occurrence and Severity of Adverse Reactions of Immune Checkpoint Inhibitors (PD-1 and PD L1) Based on Mordovian Dispensary Data Analysis
Current Cancer Therapy Reviews Histone Deacetylase Inhibitors for the Treatment of Colorectal Cancer: Recent Progress and Future Prospects
Current Cancer Drug Targets Therapeutic Strategies to Target TGF-β in the Treatment of Bone Metastases
Current Pharmaceutical Biotechnology Immune Therapy of Multiple Sclerosis - Future Strategies
Current Pharmaceutical Design Small Molecule Aurora Kinases Inhibitors
Current Medicinal Chemistry Asialoglycoprotein Receptor-Targeted Radiopharmaceuticals for Measurement of Liver Function
Current Medicinal Chemistry Winning a Won Game: Caffeine Panacea for Obesity Syndemic
Current Neuropharmacology Diethyldithiocarbamate complex with copper: the mechanism of action in cancer cells
Mini-Reviews in Medicinal Chemistry