Abstract
Although bioactivation is a well-documented process and the role of active metabolites in the drug discovery field has long been recognized, drug metabolites are usually ignored in virtual screening campaigns oriented to drug repositioning. The present article discusses different issues related to overlooking of the active metabolites in virtual screening campaigns, including an overview of the essential aspects of drug biotransformation and a summary of computational approaches that can provide solutions to those issues. Some valuable computational resources connected with this topic are also overviewed.
Keywords: Drug metabolome, Virtual Screening, In silico Screening, Drug repositioning, Computer-guided drug repositioning, Human metabolome database, Bioactivation.
Graphical Abstract
Current Topics in Medicinal Chemistry
Title:The Importance of Bioactivation in Computer-Guided Drug Repositioning. Why the Parent Drug is Not Always Enough
Volume: 16 Issue: 19
Author(s): Alan Talevi
Affiliation:
Keywords: Drug metabolome, Virtual Screening, In silico Screening, Drug repositioning, Computer-guided drug repositioning, Human metabolome database, Bioactivation.
Abstract: Although bioactivation is a well-documented process and the role of active metabolites in the drug discovery field has long been recognized, drug metabolites are usually ignored in virtual screening campaigns oriented to drug repositioning. The present article discusses different issues related to overlooking of the active metabolites in virtual screening campaigns, including an overview of the essential aspects of drug biotransformation and a summary of computational approaches that can provide solutions to those issues. Some valuable computational resources connected with this topic are also overviewed.
Export Options
About this article
Cite this article as:
Talevi Alan, The Importance of Bioactivation in Computer-Guided Drug Repositioning. Why the Parent Drug is Not Always Enough, Current Topics in Medicinal Chemistry 2016; 16 (19) . https://dx.doi.org/10.2174/1568026616666160216155043
DOI https://dx.doi.org/10.2174/1568026616666160216155043 |
Print ISSN 1568-0266 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4294 |
- 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
-
Unraveling Progesterone-Induced Molecular Mechanisms in Physiological and Pathological Conditions
Current Clinical Pharmacology Homocysteine and Folate Therapy in Dialysis Patients
Letters in Drug Design & Discovery Kappa Receptor Bivalent Ligands
Current Topics in Medicinal Chemistry Addressing Alzheimer’s Disease and Cognitive Loss through Autophagy
Current Neurovascular Research Autism: Pathophysiology and Promising Herbal Remedies
Current Pharmaceutical Design Immunology and Epilepsy: Clinical and Experimental Evidence
Current Immunology Reviews (Discontinued) Preface
Current Pharmaceutical Design TRP Channels as Novel Targets for Endogenous Ligands: Focus on Endocannabinoids and Nociceptive Signalling
Current Neuropharmacology α-Melanocyte Stimulating Hormone as a Potential Therapy for Alzheimer's Disease
Current Alzheimer Research Aptiom (Eslicarbazepine Acetate) as a Dual Inhibitor of β-Secretase and Voltage-Gated Sodium Channel: Advancement in Alzheimer's Disease-Epilepsy Linkage via an Enzoinformatics Study
CNS & Neurological Disorders - Drug Targets Current Surgical Options for Patients with Epilepsy
Current Pharmaceutical Design Pedunculopontine Nucleus Stimulation in Intractable Epilepsy: A Recent Patent on Deep Brain Stimulation Therapy
Recent Patents and Topics on Imaging (Discontinued) Topiramate Decelerates Bicarbonate-Driven Acid-Elimination of Human Neocortical Neurons: Strategic Significance for its Antiepileptic, Antimigraine and Neuroprotective Properties
CNS & Neurological Disorders - Drug Targets Clinical, Genetic, and Neuroimaging Features of Early Onset Alzheimer Disease: The Challenges of Diagnosis and Treatment
Current Alzheimer Research Disruption of Glutamate-Glutamine-GABA Cycle Significantly Impacts on Suicidal Behaviour: Survey of the Literature and Own Findings on Glutamine Synthetase.
CNS & Neurological Disorders - Drug Targets Role of Noradrenergic and Orexinergic Neurons in General Anesthesia
Current Neuropharmacology Parallel Computing for Brain Simulation
Current Topics in Medicinal Chemistry Pharmacogenetics of Opioids for the Treatment of Acute Maternal Pain During Pregnancy and Lactation
Current Drug Metabolism A1 Receptors Ligands: Past, Present and Future Trends
Current Topics in Medicinal Chemistry Resveratrol in Medicinal Chemistry: A Critical Review of its Pharmacokinetics, Drug-Delivery, and Membrane Interactions
Current Medicinal Chemistry