Abstract
To be effective, a designed drug must discriminate successfully the macromolecular target from alternative structures present in the organism. The last few years have witnessed the emergence of different computational tools aimed to the understanding and modeling of this process at molecular level. Although still rudimentary, these methods are shaping a coherent approach to help in the design of molecules with high affinity and specificity, both in lead discovery and in lead optimization. It is the purpose of this review to illustrate the array of computational tools available to consider selectivity in the design process, to summarize the most relevant applications, and to sketch the challenges ahead.
Keywords: Bioinformatics, receptor-based drug design, docking, ligand selectivity
Current Topics in Medicinal Chemistry
Title: Computational Approaches to Model Ligand Selectivity in Drug Design
Volume: 6 Issue: 1
Author(s): Angel R. Ortiz, Paulino Gomez-Puertas, Alejandra Leo-Macias, Pedro Lopez-Romero, Eduardo Lopez-Vinas, Antonio Morreale, Marta Murcia and Kun Wang
Affiliation:
Keywords: Bioinformatics, receptor-based drug design, docking, ligand selectivity
Abstract: To be effective, a designed drug must discriminate successfully the macromolecular target from alternative structures present in the organism. The last few years have witnessed the emergence of different computational tools aimed to the understanding and modeling of this process at molecular level. Although still rudimentary, these methods are shaping a coherent approach to help in the design of molecules with high affinity and specificity, both in lead discovery and in lead optimization. It is the purpose of this review to illustrate the array of computational tools available to consider selectivity in the design process, to summarize the most relevant applications, and to sketch the challenges ahead.
Export Options
About this article
Cite this article as:
Ortiz R. Angel, Gomez-Puertas Paulino, Leo-Macias Alejandra, Lopez-Romero Pedro, Lopez-Vinas Eduardo, Morreale Antonio, Murcia Marta and Wang Kun, Computational Approaches to Model Ligand Selectivity in Drug Design, Current Topics in Medicinal Chemistry 2006; 6 (1) . https://dx.doi.org/10.2174/156802606775193338
DOI https://dx.doi.org/10.2174/156802606775193338 |
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
-
Vascular Endothelial Growth Factor (VEGF) Biochemistry and Development of Inhibitory Drugs
Current Drug Therapy Genetic Determinants of Athletic Performance
Recent Patents on DNA & Gene Sequences Drug Uptake Systems in Liver and Kidney
Current Drug Metabolism Thalidomide Analogues as Anticancer Drugs
Recent Patents on Anti-Cancer Drug Discovery Ethical Implications for Clinical Practice and Future Research in “At Risk” Individuals
Current Pharmaceutical Design CD44 and its Role in Inflammation and Inflammatory Diseases
Inflammation & Allergy - Drug Targets (Discontinued) Melanocortins in the Treatment of Male and Female Sexual Dysfunction
Current Topics in Medicinal Chemistry A Possible Role for Interleukin 37 in the Pathogenesis of Behcet's Disease
Current Molecular Medicine Phosphonic Esters and their Application of Protease Control
Current Pharmaceutical Design Therapeutic Potential of Resveratrol in Diabetic Nephropathy According to Molecular Signaling
Current Molecular Pharmacology N-Oxides as Hypoxia Selective Cytotoxins
Mini-Reviews in Medicinal Chemistry Unravelling the Role of Infectious Agents in the Pathogenesis of Human Autoimmunity: The Hypothesis of the Retroviral Involvement Revisited
Current Molecular Medicine Impact of Drug Metabolism/Pharmacokinetics and their Relevance Upon Salviabased Drug Discovery
Current Drug Metabolism Systemic Delivery of Peptide Hormones Using Nasal Powders: Strategies and Future Perspectives
Drug Delivery Letters Neurological Disorders of Purine and Pyrimidine Metabolism
Current Topics in Medicinal Chemistry Thymic Nurse Cells Participate in Heterotypic Internalization and Repertoire Selection of Immature Thymocytes; Their Removal from the Thymus of Autoimmune Animals May be Important to Disease Etiology
Current Molecular Medicine Naturally Occurring Chitosan and Chitosan Derivatives: A Review
Current Drug Therapy The Molecular Pathology of Eye Tumors: A 2019 Update Main Interests for Routine Clinical Practice
Current Molecular Medicine Reversing Aberrant Methylation Patterns in Cancer
Current Medicinal Chemistry Interaction of Anthocyanins with Drug-metabolizing and Antioxidant Enzymes
Current Medicinal Chemistry