Abstract
In 2006, 80% of the small molecule drugs approved by Food and Drug Administration (FDA) of USA were chiral and 75% were single enantiomers. It is expected that 200 chiral compounds could enter the development process every year. In order to keep pace with the industry, computational chemists are trying to develop chirality measures to assist and direct asymmetric synthesis and chiral catalysis. Parameterization of chirality and development of chirality metrics, are very important in QSAR approach to be applied to chiral molecules. There are several attempts in the development of chirality measurements and earlier reviews on chirality measures concentrated more on the mathematics involved in their calculations. This review presents in-depth discussions of various chirality measures from the perspective of a QSAR modeler.
Keywords: Chirality, chirality measures, chirality index, enantiomers, diastereoisomers, quantitative structure-activity relationship
Current Computer-Aided Drug Design
Title: Numerical Characterization of Molecular Chirality of Organic Compounds
Volume: 5 Issue: 1
Author(s): Ramanathan Natarajan and Subhash C. Basak
Affiliation:
Keywords: Chirality, chirality measures, chirality index, enantiomers, diastereoisomers, quantitative structure-activity relationship
Abstract: In 2006, 80% of the small molecule drugs approved by Food and Drug Administration (FDA) of USA were chiral and 75% were single enantiomers. It is expected that 200 chiral compounds could enter the development process every year. In order to keep pace with the industry, computational chemists are trying to develop chirality measures to assist and direct asymmetric synthesis and chiral catalysis. Parameterization of chirality and development of chirality metrics, are very important in QSAR approach to be applied to chiral molecules. There are several attempts in the development of chirality measurements and earlier reviews on chirality measures concentrated more on the mathematics involved in their calculations. This review presents in-depth discussions of various chirality measures from the perspective of a QSAR modeler.
Export Options
About this article
Cite this article as:
Natarajan Ramanathan and Basak C. Subhash, Numerical Characterization of Molecular Chirality of Organic Compounds, Current Computer-Aided Drug Design 2009; 5 (1) . https://dx.doi.org/10.2174/157340909787580836
DOI https://dx.doi.org/10.2174/157340909787580836 |
Print ISSN 1573-4099 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6697 |
- 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
-
A Viewpoint on Potential Biomarkers for Infectious COVID-19 Severity: An Updated Literature Survey
Infectious Disorders - Drug Targets Proteomic Analysis of Formosan Subterranean Termites During Exposure to Entomopathogenic Fungi
Current Proteomics Ligand and Structure-based Virtual Screening of Lamiaceae Diterpenes with Potential Activity against a Novel Coronavirus (2019-nCoV)
Current Topics in Medicinal Chemistry HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors: SAR and Lead Optimization Using CoMFA and CoMSIA Studies (1995-2016)
Current Medicinal Chemistry Carbonic Anhydrase Inhibitors Developed Through ‘Click Tailing’
Current Pharmaceutical Design World’s First Experience of the Low-Dose Radionuclide Inhalation Therapy in the Treatment of COVID-19-Associated Viral Pneumonia: Phase 1/2 Clinical Trial
Current Radiopharmaceuticals Scaffold Repurposing of Old Drugs Towards New Cancer Drug Discovery
Current Topics in Medicinal Chemistry Gene Therapy Cargoes Based on Viral Vector Delivery
Current Gene Therapy Design and Screening Strategies for α-Glucosidase Inhibitors Based on Enzymological Information
Current Topics in Medicinal Chemistry Design, Synthesis and Antiplasmodial Evaluation of Sulfoximine-triazole Hybrids as Potential Antimalarial Prototypes
Medicinal Chemistry Anti-inflammatory Sulfur-Containing Agents with Additional Modes of Action
Anti-Inflammatory & Anti-Allergy Agents in Medicinal Chemistry The Utilization of the Monte Carlo Technique for Rational Drug Discovery
Combinatorial Chemistry & High Throughput Screening Calcium Related Genes in Dogs as Potential Cardiac Biomarkers for the Detection of Chronic Mitral Valve Disease
Recent Patents on Biomarkers Therapeutic Approaches for COVID-19 Based on the Interferon-Mediated Immune Responses
Current Signal Transduction Therapy The In Silico Prediction of Human-Specific Metabolites from Hepatotoxic Drugs
Current Drug Discovery Technologies Fragment-Based Optimization of Small Molecule CXCL12 Inhibitors for Antagonizing the CXCL12/CXCR4 Interaction
Current Topics in Medicinal Chemistry The Potential Mechanism of N-acetylcysteine in Treating COVID-19
Current Pharmaceutical Biotechnology Aminoacyl-tRNA Synthetase Inhibitors As Potent Antibacterials
Current Medicinal Chemistry Small Molecules as LIM Kinase Inhibitors
Current Medicinal Chemistry Immunomodulatory Therapy Associated to Anti-Parasite Drugs as a Way to Prevent Severe Forms of Malaria
Current Clinical Pharmacology