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
Chemistry Based on Natural Products for Therapeutic Purposes
The development of new pharmaceuticals for a wide range of medical conditions has long relied on the identification of promising natural products (NPs). There are over sixty percent of cancer, infectious illness, and CNS disease medications that include an NP pharmacophore, according to the Food and Drug Administration. Since NP ...read more
Current Trends in Drug Discovery Based on Artificial Intelligence and Computer-Aided Drug Design
Drug development discovery has faced several challenges over the years. In fact, the evolution of classical approaches to modern methods using computational methods, or Computer-Aided Drug Design (CADD), has shown promising and essential results in any drug discovery campaign. Among these methods, molecular docking is one of the most notable ...read more
Drug Discovery in the Age of Artificial Intelligence
In the age of artificial intelligence (AI), we have witnessed a significant boom in AI techniques for drug discovery. AI techniques are increasingly integrated and accelerating the drug discovery process. These developments have not only attracted the attention of academia and industry but also raised important questions regarding the selection ...read more
From Biodiversity to Chemical Diversity: Focus of Flavonoids
Flavonoids are the largest group of polyphenols, plant secondary metabolites arising from the essential aromatic amino acid phenylalanine (or more rarely from tyrosine) via the phenylpropanoid pathway. The flavan nucleus is the basic 15-carbon skeleton of flavonoids (C6-C3-C6), which consists of two phenyl rings (A and B) and a heterocyclic ...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
-
Recombinant Human p53 Adenovirus Injection (rAd-p53) Combined with Chemotherapy for 4 Cases of High-grade Serous Ovarian Cancer
Current Gene Therapy Targeting Synthetic Lethality in DNA Damage Repair Pathways as an Anti-Cancer Strategy
Current Drug Targets The Signaling Function of the IL-13Rα2 Receptor in the Development of Gastrointestinal Fibrosis and Cancer Surveillance
Current Molecular Medicine Monofunctional Platinum (PtII) Compounds – Shifting the Paradigm in Designing New Pt-based Anticancer Agents
Current Medicinal Chemistry Impact of Drug Metabolism/Pharmacokinetics and their Relevance Upon Taxus-based Drug Development
Current Drug Metabolism Angiogenesis Inhibitors and Radiation in Multimodality Cancer Therapy: Preclinical and Clinical Studies
Current Angiogenesis (Discontinued) Recent Advances in the Diagnosis and Therapy of Primary Adrenal Insufficiency
Current Medicinal Chemistry - Immunology, Endocrine & Metabolic Agents DNA Vaccines for Prostate Cancer
Current Cancer Therapy Reviews Updates on the Production of Therapeutic Antibodies Using Human Hybridoma Technique
Current Pharmaceutical Design Pharmacogenetics of Oxazaphosphorines and its Clinical Implications
Current Pharmacogenomics Recent Advances in Carbon Nanotubes as Delivery Systems for Anticancer Drugs
Current Medicinal Chemistry Recent Patents Therapeutic Agents for Cancer
Recent Patents on Anti-Cancer Drug Discovery Calcium and Zinc DTPA Administration for Internal Contamination with Plutonium-238 and Americium-241
Current Pharmaceutical Biotechnology Markov-Randic Indices for QSPR Re-Evaluation of Metabolic, Parasite- Host, Fasciolosis Spreading, Brain Cortex and Legal-Social Complex Networks
Current Bioinformatics TRAIL-Based Therapeutic Approaches for the Treatment of Pediatric Malignancies
Current Medicinal Chemistry Recent Techniques Used in Reproductive Medicine: Outcomes for Gametes Manipulation
Current Women`s Health Reviews The Anticancer Face of Interferon Alpha (IFN-Alpha): From Biology to Clinical Results, with a Focus on Melanoma
Current Medicinal Chemistry Cyclin-Dependent Kinase 4/6 (Cdk4/6) Inhibitors: Perspectives in Cancer Therapy and Imaging
Mini-Reviews in Medicinal Chemistry Pharmacological Properties and Therapeutic Potential of Naringenin: A Citrus Flavonoid of Pharmaceutical Promise
Current Pharmaceutical Design Fluorine-18 Labeled Amino Acids for Oncologic Imaging with Positron Emission Tomography
Current Topics in Medicinal Chemistry