Abstract
A large number of research articles describe novel methodologies of docking and/or scoring methods. An even larger number of publications report the successful use of these methods in the identification of novel hit molecules. What is less documented is the application of docking methods in other areas. We review herein the application of docking methods to not only hit identification but also to de novo design, fragment-based drug discovery, lead optimization, metabolism prediction, off-target binding, selectivity, protein structure prediction and drug-drug interaction.
Keywords: Docking, structure based drug design, applications, virtual screening, fragment-based drug discovery.
Current Pharmaceutical Design
Title:Methods for Docking Small Molecules to Macromolecules: A User’s Perspective. 2. Applications
Volume: 20 Issue: 20
Author(s): Valerie Campagna-Slater, Eric Therrien, Nathanael Weill and Nicolas Moitessier
Affiliation:
Keywords: Docking, structure based drug design, applications, virtual screening, fragment-based drug discovery.
Abstract: A large number of research articles describe novel methodologies of docking and/or scoring methods. An even larger number of publications report the successful use of these methods in the identification of novel hit molecules. What is less documented is the application of docking methods in other areas. We review herein the application of docking methods to not only hit identification but also to de novo design, fragment-based drug discovery, lead optimization, metabolism prediction, off-target binding, selectivity, protein structure prediction and drug-drug interaction.
Export Options
About this article
Cite this article as:
Campagna-Slater Valerie, Therrien Eric, Weill Nathanael and Moitessier Nicolas, Methods for Docking Small Molecules to Macromolecules: A User’s Perspective. 2. Applications, Current Pharmaceutical Design 2014; 20 (20) . https://dx.doi.org/10.2174/13816128113199990606
DOI https://dx.doi.org/10.2174/13816128113199990606 |
Print ISSN 1381-6128 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4286 |
- 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
-
Recent Patents Therapeutic Agents for Cancer
Recent Patents on Anti-Cancer Drug Discovery Mitochondrial Disorders in Adults
Current Molecular Medicine Multivalent-Based Drug Design Applied to Serotonin 5-HT4 Receptor Oligomers
Current Pharmaceutical Design The Role of Brain Gaseous Transmitters in the Regulation of the Circulatory System
Current Pharmaceutical Biotechnology Exercise and Cardiac Preconditioning Against Ischemia Reperfusion Injury
Current Cardiology Reviews Dietary Fatty Acids in Metabolic Syndrome, Diabetes and Cardiovascular Diseases
Current Diabetes Reviews Long-term Outcomes of Mitral Valve Repair Versus Replacement for Degenerative Disease: A Systematic Review
Current Cardiology Reviews Left Atrial Appendage Closure -The WATCHMAN Device
Current Cardiology Reviews Adiponectin: Merely a Bystander or the Missing Link to Cardiovascular Disease?
Current Topics in Medicinal Chemistry Determination of Torsade-Causing Potential of Drug Candidates Using One-Class Classification and Ensemble Modelling Approaches
Current Drug Safety Pulmonary Hypertension in the Critically Ill
Current Hypertension Reviews Intestinal Targeting of Drugs: Rational Design Approaches and Challenges
Current Topics in Medicinal Chemistry A Timely Review of State-of-the-Art Chronopharmaceuticals Synchronized with Biological Rhythms
Current Drug Delivery Clinical Vignettes: Integrated Care of Cancer Patients by Oncologists and Cardiologists
Current Cardiology Reviews Variability in Response to Cardiovascular Drugs
Current Clinical Pharmacology Pulmonary Embolism Response Team (PERT) - A New Paradigm for the Treatment of Pulmonary Embolism
Current Pharmaceutical Design The Determinants of Chagas Disease: Connecting Parasite and Host Genetics
Current Molecular Medicine EDITORIAL [Hot Topic: Biomarkers in Cardiovascular Disease (Guest Editor: Dimitris Tousoulis)]
Current Medicinal Chemistry Pharmacotherapy of Persons with Dementia in Long-term Care in Australia: A Descriptive Audit of Central Nervous System Medications
Current Drug Safety Role of PI3 Kinase Gamma in Excitation-Contraction Coupling and Heart Disease
Cardiovascular & Hematological Disorders-Drug Targets