Abstract
A modified version of the CORAL software (http://www.insilico.eu/coral) allows building up the classification model for the case of the Yes/No data on the anti-sarcoma activity of organic compounds. Three random splits into the sub-training, calibration, and test sets of the data for 3017 compounds were examined. The performance of the proposed approach is satisfactory. The average values of the statistical characteristics for external test set on three random splits are as follows: n=1173-1234, sensitivity = 0.8903±0.0390, specificity = 0.9869±0.0013, and accuracy = 0.9759±0.0043. Mechanistic interpretation of the suggested model is discussed.
Keywords: QSAR, Monte Carlo method, CORAL software, classification model, anti-sarcoma activity
Current Topics in Medicinal Chemistry
Title:CORAL: Classification Model for Predictions of Anti-Sarcoma Activity
Volume: 12 Issue: 24
Author(s): A.A. Toropov, A.P. Toropova, E. Benfenati, G. Gini, D. Leszczynska and J. Leszczynski
Affiliation:
Keywords: QSAR, Monte Carlo method, CORAL software, classification model, anti-sarcoma activity
Abstract: A modified version of the CORAL software (http://www.insilico.eu/coral) allows building up the classification model for the case of the Yes/No data on the anti-sarcoma activity of organic compounds. Three random splits into the sub-training, calibration, and test sets of the data for 3017 compounds were examined. The performance of the proposed approach is satisfactory. The average values of the statistical characteristics for external test set on three random splits are as follows: n=1173-1234, sensitivity = 0.8903±0.0390, specificity = 0.9869±0.0013, and accuracy = 0.9759±0.0043. Mechanistic interpretation of the suggested model is discussed.
Export Options
About this article
Cite this article as:
Toropov A.A., Toropova A.P., Benfenati E., Gini G., Leszczynska D. and Leszczynski J., CORAL: Classification Model for Predictions of Anti-Sarcoma Activity, Current Topics in Medicinal Chemistry 2012; 12 (24) . https://dx.doi.org/10.2174/1568026611212240004
DOI https://dx.doi.org/10.2174/1568026611212240004 |
Print ISSN 1568-0266 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4294 |
Call for Papers in Thematic Issues
Medicinal Chemistry Advancement in Life-Threatening Diseases
The current issue will highlight concise reports that specify ground-breaking insights, including the novel discovery of drug targets and their action mechanism or drugs of novel classes. These are projected to encourage medicinal chemistry future efforts to address the most challenging medical needs. The current issue highlights further efforts to ...read more
- 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
- Announcements
Related Articles
-
Small-molecule Inhibitors of Epigenetic Mutations as Compelling Drugtargets for Myelodysplastic Syndromes
Current Cancer Drug Targets Recent Patents on Live Bacteria and their Products as Potential Anticancer Agents
Recent Patents on Anti-Cancer Drug Discovery Therapeutic Potential and Outlook of Alternative Medicine for Osteoporosis
Current Drug Targets microRNAs, Gap Junctional Intercellular Communication and Mesenchymal Stem Cells in Breast Cancer Metastasis
Current Cancer Therapy Reviews Repurposing Pharmaceuticals as Neuroprotective Agents for Cerebral Malaria
Current Clinical Pharmacology Virally Encoded G Protein-Coupled Receptors: Targets for Potentially Innovative Anti-Viral Drug Development
Current Drug Targets A Rare Case of Myositis Ossificans Traumatica of Vastus Muscle Induced by Femoral Traction Spur Due to Overuse
Current Medical Imaging Urinary Tract Tumors, Biology and Risk for Artificial Sweeteners Use with Particular Emphasis on some South American Countries
Current Nutrition & Food Science Episomal Vectors for Gene Therapy
Current Gene Therapy Potential of Taming MicroRNA on Driver Seat to Control Mitochondrial Horses in Breast Carcinoma
MicroRNA miRNA 21: Diagnostic Prognostic and Therapeutic Marker for Oral Cancer
MicroRNA Annexin A5 Imaging: An Academic Research – Clinical Trials and Theses
Current Molecular Imaging (Discontinued) Recent Advances in Thymidine Kinase 2 (TK2) Inhibitors and New Perspectives for Potential Applications
Current Pharmaceutical Design Prophylactic Vaccine Strategies and the Potential of Therapeutic Vaccines Against Herpes Simplex Virus
Current Pharmaceutical Design Microtubule-targeting Anticancer Agents from Marine Natural Substance
Anti-Cancer Agents in Medicinal Chemistry Doxsaliform: A Novel N-Mannich Base Prodrug of a Doxorubicin Formaldehyde Conjugate
Letters in Drug Design & Discovery Evolution and Pathogenesis of Oncoviruses Associated with Head and Neck Cancer: History and Current Concepts
Recent Patents on Biomarkers Chemotherapeutic Agents That Induce Mitochondrial Apoptosis
Current Cancer Drug Targets Gene Expression Studies to Investigate Disease Mechanisms in Rheumatoid Arthritis: Does Angiogenesis Play a Role?
Current Rheumatology Reviews Multi-Target Drugs for Neglected Diseases
Current Pharmaceutical Design