Abstract
The target based drug design approaches are a series of computational procedures, including visualization tools, to support the decision systems of drug design/discovery process. In the essence of biological targets shaping the potential lead/drug molecules, this review presents a comprehensive position of different components of target based drug design which include target identification, protein modeling, molecular dynamics simulations, binding/catalytic sites identification, docking, virtual screening, fragment based strategies, substructure treatment of targets in tackling drug resistance, in silico ADMET, structural vaccinology, etc along with the key issues involved therein and some well investigated case studies. The concepts and working of these procedures are critically discussed to arouse interest and to advance the drug research.
Keywords: Drug resistance, homology modeling, molecular dynamics simulations, structure based drug design, structural vaccinology, target based drug design, target site identification, virtual screening.
Current Medicinal Chemistry
Title:Target Based Drug Design - A Reality in Virtual Sphere
Volume: 22 Issue: 13
Author(s): Saroj Verma and Yenamandra S. Prabhakar
Affiliation:
Keywords: Drug resistance, homology modeling, molecular dynamics simulations, structure based drug design, structural vaccinology, target based drug design, target site identification, virtual screening.
Abstract: The target based drug design approaches are a series of computational procedures, including visualization tools, to support the decision systems of drug design/discovery process. In the essence of biological targets shaping the potential lead/drug molecules, this review presents a comprehensive position of different components of target based drug design which include target identification, protein modeling, molecular dynamics simulations, binding/catalytic sites identification, docking, virtual screening, fragment based strategies, substructure treatment of targets in tackling drug resistance, in silico ADMET, structural vaccinology, etc along with the key issues involved therein and some well investigated case studies. The concepts and working of these procedures are critically discussed to arouse interest and to advance the drug research.
Export Options
About this article
Cite this article as:
Verma Saroj and Prabhakar S. Yenamandra, Target Based Drug Design - A Reality in Virtual Sphere, Current Medicinal Chemistry 2015; 22 (13) . https://dx.doi.org/10.2174/0929867322666150209151209
DOI https://dx.doi.org/10.2174/0929867322666150209151209 |
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
-
Blockage of Autophagy in C6 Glioma Cells Enhanced Radiosensitivity Possibly by Attenuating DNA-PK-Dependent DSB Due to Limited Ku Nuclear Translocation and DNA Binding
Current Molecular Medicine Intracellular Signaling Triggered by Formyl-Peptide Receptors in Nonphagocytic Cells
Current Signal Transduction Therapy Molecular Mechanism of Anti-tumor Effect by Triptolide in Hematological Malignancies
Current Signal Transduction Therapy Effect of O6-Substituted Guanine Analogs on O6-methylguanine DNA-methyltransferase Expression and Glioblastoma Cells Viability
Medicinal Chemistry Distinguished Photons: A Review of In Vivo Spectral Fluorescence Imaging in Small Animals
Current Pharmaceutical Biotechnology Aptamers: Selection, Modification and Application to Nervous System Diseases
Current Medicinal Chemistry Anti-Vascular Endothelial Growth Factor Treatment in Retinal Vein Occlusions
Current Drug Therapy Tumoral Drug Metabolism: Perspectives and Therapeutic Implications
Current Drug Metabolism Organic Nanotheranostics for Photoacoustic Imaging-Guided Phototherapy
Current Medicinal Chemistry Manipulation of Intracellular pH in Cancer Cells by NHE1 Inhibitors
Protein & Peptide Letters Interlocked Systems in Nanomedicine
Current Topics in Medicinal Chemistry Inhibition of Pyruvate Dehydrogenase Kinase as a Therapeutic Strategy against Cancer
Current Topics in Medicinal Chemistry Salinomycin: A Novel Anti-Cancer Agent with Known Anti-Coccidial Activities
Current Medicinal Chemistry PLK1 Inhibition: Prospective Role for the Treatment of Pediatric Tumors
Current Drug Targets Helper Dependent Adenovirus Vectors: Progress and Future Prospects
Current Gene Therapy Protein Arginine Methyltransferase 1 and its Dynamic Regulation Associated with Cellular Processes and Diseases
Protein & Peptide Letters Exosomal MicroRNAs in Tumoral U87 MG Versus Normal Astrocyte Cells
MicroRNA Blocking Ca2+ Entry: A Way to Control Cell Proliferation
Current Medicinal Chemistry DNA Repair Proteins as Molecular Targets for Cancer Therapeutics
Anti-Cancer Agents in Medicinal Chemistry Biomedical Technologies for In Vitro Screening and Controlled Delivery of Neuroactive Compounds
Central Nervous System Agents in Medicinal Chemistry