Abstract
Using existing drugs for new indications (drug repurposing) is an effective method not only to reduce drug development time and costs but also to develop treatments for new disease including those that are rare. In order to discover novel indications, potential target identification is a necessary step. One widely used method to identify potential targets is through molecule docking. It requires no prior information except structure inputs from both the drug and the target, and can identify potential targets for a given drug, or identify potential drugs for a specific target. Though molecular docking is popular for drug development and repurposing, challenges remain for the method. In order to improve the prediction accuracy, optimizing the target conformation, considering the solvents and adding cobinders to the system are possible solutions.
Keywords: Docking, Drug, Target, Target identification, Drug repurposing.
Current Topics in Medicinal Chemistry
Title:Molecular Docking for Identification of Potential Targets for Drug Repurposing
Volume: 16 Issue: 30
Author(s): Heng Luo, William Mattes, Donna L Mendrick and Huixiao Hong
Affiliation:
Keywords: Docking, Drug, Target, Target identification, Drug repurposing.
Abstract: Using existing drugs for new indications (drug repurposing) is an effective method not only to reduce drug development time and costs but also to develop treatments for new disease including those that are rare. In order to discover novel indications, potential target identification is a necessary step. One widely used method to identify potential targets is through molecule docking. It requires no prior information except structure inputs from both the drug and the target, and can identify potential targets for a given drug, or identify potential drugs for a specific target. Though molecular docking is popular for drug development and repurposing, challenges remain for the method. In order to improve the prediction accuracy, optimizing the target conformation, considering the solvents and adding cobinders to the system are possible solutions.
Export Options
About this article
Cite this article as:
Luo Heng, Mattes William, Mendrick L Donna and Hong Huixiao, Molecular Docking for Identification of Potential Targets for Drug Repurposing, Current Topics in Medicinal Chemistry 2016; 16 (30) . https://dx.doi.org/10.2174/1568026616666160530181149
DOI https://dx.doi.org/10.2174/1568026616666160530181149 |
Print ISSN 1568-0266 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4294 |
Call for Papers in Thematic Issues
Chemistry Based on Natural Products for Therapeutic Purposes
The development of new pharmaceuticals for a wide range of medical conditions has long relied on the identification of promising natural products (NPs). There are over sixty percent of cancer, infectious illness, and CNS disease medications that include an NP pharmacophore, according to the Food and Drug Administration. Since NP ...read more
Current Trends in Drug Discovery Based on Artificial Intelligence and Computer-Aided Drug Design
Drug development discovery has faced several challenges over the years. In fact, the evolution of classical approaches to modern methods using computational methods, or Computer-Aided Drug Design (CADD), has shown promising and essential results in any drug discovery campaign. Among these methods, molecular docking is one of the most notable ...read more
Drug Discovery in the Age of Artificial Intelligence
In the age of artificial intelligence (AI), we have witnessed a significant boom in AI techniques for drug discovery. AI techniques are increasingly integrated and accelerating the drug discovery process. These developments have not only attracted the attention of academia and industry but also raised important questions regarding the selection ...read more
From Biodiversity to Chemical Diversity: Focus of Flavonoids
Flavonoids are the largest group of polyphenols, plant secondary metabolites arising from the essential aromatic amino acid phenylalanine (or more rarely from tyrosine) via the phenylpropanoid pathway. The flavan nucleus is the basic 15-carbon skeleton of flavonoids (C6-C3-C6), which consists of two phenyl rings (A and B) and a heterocyclic ...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
-
Tissue Protective and Anti-Fibrotic Actions of Suramin: New Uses of an Old Drug
Current Clinical Pharmacology Bioactive Triterpenic Acids: From Agroforestry Biomass Residues to Promising Therapeutic Tools
Mini-Reviews in Organic Chemistry Melanoma Immunotherapy: Past, Present, and Future
Current Pharmaceutical Design Epidemiology and Prevention of Viral Infections in Patients with Hematologic Malignancies
Infectious Disorders - Drug Targets Clinical Approaches Toward Tumor Angiogenesis: Past, Present and Future
Current Pharmaceutical Design Evaluation of Non-Coding RNAs as Potential Targets in Head and Neck Squamous Cell Carcinoma Cancer Stem Cells
Current Drug Targets The Tribbles-1 Protein in Humans: Roles and Functions in Health and Disease
Current Molecular Medicine Oxycodone/Naloxone in the Management of Patients with Pain and Opioid–Induced Bowel Dysfunction
Current Drug Targets Small-Molecule Inhibitors of Actin Dynamics and Cell Motility
Current Topics in Medicinal Chemistry DNA Methylation Biomarkers in Serum for Gastric Cancer Screening
Mini-Reviews in Medicinal Chemistry RO3280: A Novel PLK1 Inhibitor, Suppressed the Proliferation of MCF-7 Breast Cancer Cells Through the Induction of Cell Cycle Arrest at G2/M Point
Anti-Cancer Agents in Medicinal Chemistry Iron Oxide Nanoparticle-induced Oxidative Stress and Genotoxicity in Human Skin Epithelial and Lung Epithelial Cell Lines
Current Pharmaceutical Design Novel Anti-Inflammatory and Neuroprotective Agents for Parkinsons Disease
CNS & Neurological Disorders - Drug Targets Protective and Therapeutic Effects of Ghrelin in the Gut
Current Medicinal Chemistry Ascorbic Acid in Cancer Chemoprevention: Translational Perspectives and Efficacy
Current Drug Targets Targeting Tumor Suppressor p53 for Cancer Therapy: Strategies, Challenges and Opportunities
Current Drug Targets Gene Delivery for Cancer Therapy
Current Drug Delivery Immunomodulation and Anti-inflammatory Roles of Polyphenols as Anticancer Agents
Anti-Cancer Agents in Medicinal Chemistry The Therapeutic Potential of Targeting Autophagy in the Treatment of Cancer
Current Cancer Drug Targets Arsenic Trioxide Exerts Anti-lung Cancer Activity by Inhibiting Angiogenesis
Current Cancer Drug Targets