Abstract
Pharmacophore mapping is one of the major elements of drug design in the absence of structural data of the target receptor. The tool initially applied to discovery of lead molecules now extends to lead optimization. Pharmacophores can be used as queries for retrieving potential leads from structural databases (lead discovery), for designing molecules with specific desired attributes (lead optimization), and for assessing similarity and diversity of molecules using pharmacophore fingerprints. It can also be used to align molecules based on the 3D arrangement of chemical features or to develop predictive 3D QSAR models. This review begins with a brief historical overview of the pharmacophore evolution followed by a coverage of the developments in methodologies for pharmacophore identification over the period from inception of the pharmacophore concept to recent developments of the more sophisticated tools such as Catalyst, GASP, and DISCO. In addition, we present some very recent successes of the widely used pharmacophore generation methods in drug discovery.
Keywords: Pharmacophore modeling, fingerprints, virtual screening, database search
Medicinal Chemistry
Title: Pharmacophore Modeling in Drug Discovery and Development: An Overview
Volume: 3 Issue: 2
Author(s): Santosh A. Khedkar, Alpeshkumar K. Malde, Evans C. Coutinho and Sudha Srivastava
Affiliation:
Keywords: Pharmacophore modeling, fingerprints, virtual screening, database search
Abstract: Pharmacophore mapping is one of the major elements of drug design in the absence of structural data of the target receptor. The tool initially applied to discovery of lead molecules now extends to lead optimization. Pharmacophores can be used as queries for retrieving potential leads from structural databases (lead discovery), for designing molecules with specific desired attributes (lead optimization), and for assessing similarity and diversity of molecules using pharmacophore fingerprints. It can also be used to align molecules based on the 3D arrangement of chemical features or to develop predictive 3D QSAR models. This review begins with a brief historical overview of the pharmacophore evolution followed by a coverage of the developments in methodologies for pharmacophore identification over the period from inception of the pharmacophore concept to recent developments of the more sophisticated tools such as Catalyst, GASP, and DISCO. In addition, we present some very recent successes of the widely used pharmacophore generation methods in drug discovery.
Export Options
About this article
Cite this article as:
Khedkar A. Santosh, Malde K. Alpeshkumar, Coutinho C. Evans and Srivastava Sudha, Pharmacophore Modeling in Drug Discovery and Development: An Overview, Medicinal Chemistry 2007; 3 (2) . https://dx.doi.org/10.2174/157340607780059521
DOI https://dx.doi.org/10.2174/157340607780059521 |
Print ISSN 1573-4064 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6638 |
- 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
Related Articles
-
Cryptotanshinone Induces Pro-death Autophagy through JNK Signaling Mediated by Reactive Oxygen Species Generation in Lung Cancer Cells
Anti-Cancer Agents in Medicinal Chemistry Emerging Therapies for Diabetic Neuropathy: A Clinical Overview
Current Diabetes Reviews Investigating ABCB1-Mediated Drug-Drug Interactions: Considerations for In vitro and In vivo Assay Design
Current Drug Metabolism Screening for Inhibitors of Microglia to Reduce Neuroinflammation
CNS & Neurological Disorders - Drug Targets Cardiac Resynchronization Therapy in Children
Current Cardiology Reviews Role of ERK1/2 Activation In Thrombin-Induced Vascular Smooth Muscle Cell Hypertrophy
Current Hypertension Reviews Pharmacological Therapy of Parkinson’s Disease: Current Options and New Avenues
Recent Patents on CNS Drug Discovery (Discontinued) Clinical Approach to Diabetic Cardiomyopathy: A Review of Human Studies
Current Medicinal Chemistry QT Alterations in Psychopharmacology: Proven Candidates and Suspects
Current Drug Safety Inflammatory Markers in Coronary Artery Disease: Pathophysiological Mechanisms, Prognostic and Therapeutic Implications
Current Cardiology Reviews Bioanalytical Method Development and Validation for the Determination of Vasopressin Receptor Antagonist Conivaptan in Mouse Plasma at NanoLevel and its Pharmacokinetic Application
Current Analytical Chemistry The Opioid Receptor Independent Actions of Kappa Receptor Agonists in the Cardiovascular System
Current Pharmaceutical Design Artificial Intelligence Techniques for Colorectal Cancer Drug Metabolism: Ontologies and Complex Networks
Current Drug Metabolism Serum Creatinine vs. Albuminuria as Biomarkers for the Estimation of Cardiovascular Risk
Current Vascular Pharmacology Editorial (Hot Topic: Metabolic Syndrome and Cardiovascular Health: A Look Beyond the Horizon)
Current Pharmaceutical Design The Emerging Role of microRNA in Stroke
Current Topics in Medicinal Chemistry Editorial: Liraglutide and Cardiometabolic Effects: More than Just Another Antiobesity Drug?
Current Vascular Pharmacology Effects of ACE-Inhibitors and Angiotensin Receptor Blockers on Inflammation
Current Pharmaceutical Design Cancer Gene Therapy Utilizing Interleukin-13 Receptor α2 Chain
Current Gene Therapy The Role of Anti-Inflammatory Drugs in Respiratory Diseases - Pirfenidone, Penicillamine, Chloroquine and Chlorambucil
Current Respiratory Medicine Reviews