Abstract
Although there are many more receptor structures than there were in the 1970s and 1980s, drug discovery remains dominated by empirical screening and substrate-based drug design. Computer-aided drug design methods have become value-adding disciplines that now contribute to the early stage of the drug discovery process [1, 2]. Computational methods encompass all aspects of drug discovery from target assessment to lead optimization. The computational strategy varies from case to case and can be influenced by several situational variables: lead hunting or lead optimization, requirement for a novel lead class, type of biological assay, structural information available, known classes of ligands, allocated chemistry resources … Today, drug discovery is still a complex and approximate science. Thus, incorporating knowledgebased approaches like ligand-based screenings may bias the process towards success. This review describes these strategies with practical applications and presents future perspectives of ligand-based screening.
Keywords: Virtual screening, ligands, MCS, fingerprints, pharmacophore, molecular shape, descriptors, molecular similarity
Current Computer-Aided Drug Design
Title: Ligand-Based Approaches in Virtual Screening
Volume: 4 Issue: 3
Author(s): Dominique Douguet
Affiliation:
Keywords: Virtual screening, ligands, MCS, fingerprints, pharmacophore, molecular shape, descriptors, molecular similarity
Abstract: Although there are many more receptor structures than there were in the 1970s and 1980s, drug discovery remains dominated by empirical screening and substrate-based drug design. Computer-aided drug design methods have become value-adding disciplines that now contribute to the early stage of the drug discovery process [1, 2]. Computational methods encompass all aspects of drug discovery from target assessment to lead optimization. The computational strategy varies from case to case and can be influenced by several situational variables: lead hunting or lead optimization, requirement for a novel lead class, type of biological assay, structural information available, known classes of ligands, allocated chemistry resources … Today, drug discovery is still a complex and approximate science. Thus, incorporating knowledgebased approaches like ligand-based screenings may bias the process towards success. This review describes these strategies with practical applications and presents future perspectives of ligand-based screening.
Export Options
About this article
Cite this article as:
Douguet Dominique, Ligand-Based Approaches in Virtual Screening, Current Computer-Aided Drug Design 2008; 4 (3) . https://dx.doi.org/10.2174/157340908785747456
DOI https://dx.doi.org/10.2174/157340908785747456 |
Print ISSN 1573-4099 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6697 |

- Author Guidelines
- Bentham Author Support Services (BASS)
- 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
Related Articles
-
Desmopressin 30 Years in Clinical Use: A Safety Review
Current Drug Safety Obstructive Sleep Apnea Syndrome: From Phenotype to Genetic Basis
Current Genomics Editorial [Hot Topic: Paracrine Mechanisms, Signaling and Epigenetics in Repairing Damaged Tissue]
Recent Patents on Regenerative Medicine Sleep-Disordered Breathing and Cardiovascular Disease: Exploring Pathophysiology and Existing Data
Current Respiratory Medicine Reviews Hypertension in Hemodialysis Patients
Current Hypertension Reviews Revision on Renal Sympathetic Ablation in the Treatment of Resistant Hypertension
Current Hypertension Reviews TRPV1 Function in Health and Disease
Current Pharmaceutical Biotechnology Asymmetric Dimethyl-L-Arginine (ADMA): A Possible Link Between Homocyst(e)ine and Endothelial Dysfunction
Current Drug Metabolism Evaluation of Electromyogram Signals in the Control of Prosthetic Limb: A Review
Current Signal Transduction Therapy Obstructive Sleep Apnea and Hypertension: A Bidirectional Causal Relation
Current Respiratory Medicine Reviews Variability in Response to Cardiovascular Drugs
Current Clinical Pharmacology Antidotes for Acute Cyanide Poisoning
Current Pharmaceutical Biotechnology Short Radius Centrifuges – A New Approach for Life Science Experiments Under Hyper-g Conditions for Applications in Space and Beyond
Recent Patents on Space Technology Editorial from Editor-in-Chief: Airway Pressure Release Ventilation: Is It Ready For Primetime?
Current Respiratory Medicine Reviews The Hypothalamic-Neurohypophyseal System: Current and Future Treatment of Vasopressin and Oxytocyn Related Disorders
Recent Patents on Endocrine, Metabolic & Immune Drug Discovery (Discontinued) Different Types of Cell Death in Organismal Aging and Longevity: State of the Art and Possible Systems Biology Approach
Current Pharmaceutical Design Aspartame Induce Modification in Membrane Bound and Antioxidant Enzymes in Liver and Kidney of Wistar Albino Rats
Current Nutrition & Food Science Pathophysiology of Sepsis and Recent Patents on the Diagnosis, Treatment and Prophylaxis for Sepsis
Recent Patents on Inflammation & Allergy Drug Discovery Reactive Species, Cellular Repair and Risk Factors in the Onset of Type 2 Diabetes Mellitus: Review and Hypothesis
Current Diabetes Reviews Pharmacotherapy in Systemic Lupus Erythematosus
Current Rheumatology Reviews