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
-
Heparin-Binding Proteins (Chemokines and Defensins) and their Complexes with Glycosaminoglycans from the Solution NMR Perspective
Current Protein & Peptide Science Novel Aspects in the Pathophysiology of Peripheral Vasculopathy in Systemic Sclerosis
Current Rheumatology Reviews Leptin: A Promising Therapeutic Target with Pleiotropic Action Besides Body Weight Regulation
Current Drug Targets EDITORIAL (Thematic Issue: Brain Gut Axis-New View)
Current Neuropharmacology Targeting Serine Proteases in Asthma
Current Topics in Medicinal Chemistry Editorial [Hot Topic: Recent Advances and Future Prospect in Protease Targeting (Executive Editor: B. Turk)]
Current Pharmaceutical Design Bronchiolar Disorders In Childhood
Current Pediatric Reviews COX-2 and the Kidneys
Current Pharmaceutical Design Dependence of DPPH Radical Scavenging Activity of Dietary Flavonoid Quercetin on Reaction Environment
Mini-Reviews in Medicinal Chemistry Aldose Reductase Enzyme and its Implication to Major Health Problems of the 21st Century
Current Medicinal Chemistry Vitamin, Mineral, and Drug Absorption Following Bariatric Surgery
Current Drug Metabolism Resisting the Sun with Vitamin D
Immunology, Endocrine & Metabolic Agents in Medicinal Chemistry (Discontinued) Pharmacogenomics of Osteoporosis
Current Pharmacogenomics A Review on Response of Immune System in Spinal Cord Injury and Therapeutic Agents useful in Treatment
Current Pharmaceutical Biotechnology Pharmacological Drug Delivery Strategies for Improved Therapeutic Effects: Recent Advances
Current Pharmaceutical Design Micronutrients at the Interface Between Inflammation and Infection Ascorbic Acid and Calciferol. Part 1: General Overview with a Focus on Ascorbic Acid
Inflammation & Allergy - Drug Targets (Discontinued) Autophagy in Diabetic Retinopathy
Current Neuropharmacology Do Human Lipoxygenases have a PDZ Regulatory Domain?
Current Molecular Medicine Use of Amino Acids as Counterions Improves the Solubility of the BCS II Model Drug, Indomethacin
Current Drug Delivery Estrogen, A Double-Edged Sword: Modulation of TH1- and TH2-Mediated Inflammations by Differential Regulation of TH1 / TH2 Cytokine Production
Current Drug Targets - Inflammation & Allergy