Abstract
A pharmacophore represents a simple and intuitive concept that can be used in many different drug discovery applications. Ligand-based and structure-based pharmacophore models continue to play a pivotal role in hit discovery and may guide lead optimization. Moreover, owing to the versatility of the pharmacophore concept, pharmacophore modelling has been routinely used in combination with other molecular modelling techniques. The synergistic use of different tools in drug discovery workflows may allow to fully exploit the advantages, while compensating for some of the intrinsic limitations, of each methodology. This review will focus on the synergistic combination of pharmacophore modelling with other molecular modelling approaches such as the hot spot analysis of protein binding sites, molecular dynamics, and docking.
Keywords: Docking, hot spot analysis, molecular dynamics, pharmacophore modelling, synergistic, methodology, muscarinic pharmacophore, silico, protein binding
Current Medicinal Chemistry
Title: Pharmacophore Modelling: A Forty Year Old Approach and its Modern Synergies
Volume: 18 Issue: 17
Author(s): F. Caporuscio and A. Tafi
Affiliation:
Keywords: Docking, hot spot analysis, molecular dynamics, pharmacophore modelling, synergistic, methodology, muscarinic pharmacophore, silico, protein binding
Abstract: A pharmacophore represents a simple and intuitive concept that can be used in many different drug discovery applications. Ligand-based and structure-based pharmacophore models continue to play a pivotal role in hit discovery and may guide lead optimization. Moreover, owing to the versatility of the pharmacophore concept, pharmacophore modelling has been routinely used in combination with other molecular modelling techniques. The synergistic use of different tools in drug discovery workflows may allow to fully exploit the advantages, while compensating for some of the intrinsic limitations, of each methodology. This review will focus on the synergistic combination of pharmacophore modelling with other molecular modelling approaches such as the hot spot analysis of protein binding sites, molecular dynamics, and docking.
Export Options
About this article
Cite this article as:
Caporuscio F. and Tafi A., Pharmacophore Modelling: A Forty Year Old Approach and its Modern Synergies, Current Medicinal Chemistry 2011; 18 (17) . https://dx.doi.org/10.2174/092986711795933669
DOI https://dx.doi.org/10.2174/092986711795933669 |
Print ISSN 0929-8673 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-533X |

- 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
- Announcements
Related Articles
-
Myeloperoxidase: The Good, the Bad, and the Ugly
Current Immunology Reviews (Discontinued) DNA Microarrays - An Armory for Combating Infectious Diseases in the New Century
Infectious Disorders - Drug Targets Paradigm Shifts in our Views on Inclusion Bodies
Current Biochemical Engineering (Discontinued) A Review of Sirt1 and Sirt1 Modulators in Cardiovascular and Metabolic Diseases
Recent Patents on Cardiovascular Drug Discovery Non-Replicating Viral Vector-Based AIDS Vaccines: Interplay Between Viral Vectors and the Immune System
Current HIV Research Crystallization and Preliminary X-Ray Analysis of the Splice Variant of Human Ankyrin Repeat and Suppressor of Cytokine Signaling Box Protein 9 (hASB9-2)
Protein & Peptide Letters Meet Our Editorial Board Member
Applied Clinical Research, Clinical Trials and Regulatory Affairs From ONYX-015 to Armed Vaccinia Viruses: The Education and Evolution of Oncolytic Virus Development
Current Cancer Drug Targets Complementary and Alternative Medicine for Childhood Asthma: An Overview of Evidence and Patents
Recent Patents on Inflammation & Allergy Drug Discovery The Relationship Between Dietary Lipids and Serum Visfatin and Adiponectin Levels in Postmenopausal Women
Endocrine, Metabolic & Immune Disorders - Drug Targets A Systematic Review And Meta-Analysis of Clinical Trials of Mesenchymal Stem Cell Therapy for Cartilage Repair
Current Stem Cell Research & Therapy Perspectives on Sesquiterpene Lactones in Inflammation and Cancer
Current Drug Targets Vasoconstrictor Therapy for Hepatorenal Syndrome in Liver Cirrhosis
Current Pharmaceutical Design The Connections Among Autophagy, Inflammasome and Mitochondria
Current Drug Targets Targeting the mTOR Pathway in Tumor Malignancy
Current Cancer Drug Targets Targeting Vascular Changes in Lesions in Multiple Sclerosis and Experimental Autoimmune Encephalomyelitis
Central Nervous System Agents in Medicinal Chemistry Impact of Macrophages in Atherosclerosis
Current Medicinal Chemistry Berberine: A Plant-derived Alkaloid with Therapeutic Potential to Combat Alzheimer’s disease
Central Nervous System Agents in Medicinal Chemistry Role of Nitrosative Stress and Poly(ADP-ribose) Polymerase Activation in Diabetic Vascular Dysfunction
Current Vascular Pharmacology Central Insulin and Insulin-Like Growth Factor-1 Signaling - Implications for Diabetes Associated Dementia
Current Diabetes Reviews