Abstract
Prediction of polypharmacology of known drugs and new molecules against selected multiple targets is highly useful for finding new therapeutic applications of existing drugs (drug repositioning) and for discovering multi-target drugs with improved therapeutic efficacies by collective regulations of primary therapeutic targets, compensatory signalling and drug resistance mechanisms. In this review, we describe recent progresses in exploration of in-silico methods for predicting polypharmacology of known drugs and new molecules by means of structure-based (molecular docking, binding- site structural similarity, receptor-based pharmacophore searching), expression-based (expression profile/signature similarity disease-drug and drug-drug networks), ligand-based (similarity searching, side-effect similarity, QSAR, machine learning), and fragment-based approaches that have shown promising potential in facilitating drug repositioning and the discovery of multi-target drugs.
Keywords: Computer aided drug design, drug discovery, drug repositioning, gene expression, multi-target, network pharmacology, systems pharmacology, virtual screening
Current Medicinal Chemistry
Title:Predicting Targeted Polypharmacology for Drug Repositioning and Multi- Target Drug Discovery
Volume: 20 Issue: 13
Author(s): X. Liu, F. Zhu, X. H. Ma, Z. Shi, S. Y. Yang, Y. Q. Wei and Y. Z. Chen
Affiliation:
Keywords: Computer aided drug design, drug discovery, drug repositioning, gene expression, multi-target, network pharmacology, systems pharmacology, virtual screening
Abstract: Prediction of polypharmacology of known drugs and new molecules against selected multiple targets is highly useful for finding new therapeutic applications of existing drugs (drug repositioning) and for discovering multi-target drugs with improved therapeutic efficacies by collective regulations of primary therapeutic targets, compensatory signalling and drug resistance mechanisms. In this review, we describe recent progresses in exploration of in-silico methods for predicting polypharmacology of known drugs and new molecules by means of structure-based (molecular docking, binding- site structural similarity, receptor-based pharmacophore searching), expression-based (expression profile/signature similarity disease-drug and drug-drug networks), ligand-based (similarity searching, side-effect similarity, QSAR, machine learning), and fragment-based approaches that have shown promising potential in facilitating drug repositioning and the discovery of multi-target drugs.
Export Options
About this article
Cite this article as:
Liu X., Zhu F., H. Ma X., Shi Z., Y. Yang S., Q. Wei Y. and Z. Chen Y., Predicting Targeted Polypharmacology for Drug Repositioning and Multi- Target Drug Discovery, Current Medicinal Chemistry 2013; 20 (13) . https://dx.doi.org/10.2174/0929867311320130005
DOI https://dx.doi.org/10.2174/0929867311320130005 |
Print ISSN 0929-8673 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-533X |
Call for Papers in Thematic Issues
Advances in Medicinal Chemistry: From Cancer to Chronic Diseases.
The broad spectrum of the issue will provide a comprehensive overview of emerging trends, novel therapeutic interventions, and translational insights that impact modern medicine. The primary focus will be diseases of global concern, including cancer, chronic pain, metabolic disorders, and autoimmune conditions, providing a broad overview of the advancements in ...read more
Approaches to the treatment of chronic inflammation
Chronic inflammation is a hallmark of numerous diseases, significantly impacting global health. Although chronic inflammation is a hot topic, not much has been written about approaches to its treatment. This thematic issue aims to showcase the latest advancements in chronic inflammation treatment and foster discussion on future directions in this ...read more
Cellular and Molecular Mechanisms of Non-Infectious Inflammatory Diseases: Focus on Clinical Implications
The Special Issue covers the results of the studies on cellular and molecular mechanisms of non-infectious inflammatory diseases, in particular, autoimmune rheumatic diseases, atherosclerotic cardiovascular disease and other age-related disorders such as type II diabetes, cancer, neurodegenerative disorders, etc. Review and research articles as well as methodology papers that summarize ...read more
Chalcogen-modified nucleic acid analogues
Chalcogen-modified nucleosides, nucleotides and oligonucleotides have been of great interest to scientific research for many years. The replacement of oxygen in the nucleobase, sugar or phosphate backbone by chalcogen atoms (sulfur, selenium, tellurium) gives these biomolecules unique properties resulting from their altered physical and chemical properties. The continuing interest in ...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
-
Cardiovascular Complications of Obesity
Current Respiratory Medicine Reviews Classic β-Amyloid Deposits Cluster Around Large Diameter Blood Vessels Rather than Capillaries in Sporadic Alzheimers Disease
Current Neurovascular Research Proprotein Convertase Subtilisin/Kexin Type 9 (PCSK9) and LDL Lowering in the Contemporary Management of Dyslipidemia
Cardiovascular & Hematological Agents in Medicinal Chemistry Coffee: A Dietary Intervention on Type 2 Diabetes?
Current Medicinal Chemistry Nutritional Aspects Relating to the Developmental Origins of Health and Disease
Current Women`s Health Reviews Fragment Pharmacophore-Based Screening: An Efficient Approach for Discovery of New Inhibitors of Toll-Like Receptor 5
Combinatorial Chemistry & High Throughput Screening Selective Estrogen Receptor Modulators (SERMs): Effects on Multiple Organ Systems
Current Medicinal Chemistry Repositioning of Drugs in Cardiometabolic Disorders: Importance and Current Scenario
Current Topics in Medicinal Chemistry A Review on Biological Activities and Chemical Synthesis of Hydrazide Derivatives
Current Medicinal Chemistry Human Use of Leucoselect® Phytosome® with Special Reference to Inflammatory- Allergic Pathologies in Frail Elderly Patients
Current Pharmaceutical Design The Role of Adipocytokines and Neurohormonal Dysregulation in Metabolic Syndrome
Current Diabetes Reviews Sirtuins: Possible Clinical Implications in Cardio and Cerebrovascular Diseases
Current Drug Targets Detection of Klebsiella Antibodies and HLA-B27 Allelotypes Could be Used in the Early Diagnosis of Ankylosing Spondylitis with a Potential for the Use of “Low Starch Diet” in the Treatment
Current Rheumatology Reviews Psoriatic Arthritis – Review of the Immunologic, Clinic and Therapeutic Aspects of an Inflammatory Systemic Disease
Current Rheumatology Reviews Cellular Localisation of Chromogranins and Processed Products in the Diffuse Neuroendocrine System and Related Tumours
Current Medicinal Chemistry - Immunology, Endocrine & Metabolic Agents The Role of Antiplatelet Therapy in Primary Prevention. A Review
Current Pharmaceutical Design Controversies on HDL: Should it be a Target Biomarker in Patients with Lipid Disorders?
Current Vascular Pharmacology Limitations and Potential Clinical Application on Contrast Echocardiography
Current Cardiology Reviews Solution NMR Study of the Transmembrane Domain of Single-Span Membrane Proteins: Opportunities and Strategies
Current Protein & Peptide Science Targeting Monoamine Oxidases with Multipotent Ligands: An Emerging Strategy in the Search of New Drugs Against Neurodegenerative Diseases
Current Medicinal Chemistry