Abstract
Quantitative structure-activity relationship studies on a series of selective inhibitors of thrombin and factor Xa were performed by using Associative Neural Network. To overcome the problem of overfitting due to descriptor selection, 5-fold cross-validation with variable selection in each step of the analysis was performed. The predictive ability of the models was tested through leave-one-out cross-validation, giving a Q2=0.74 - 0.87 for regression models. Predictions for the external evaluation sets obtained accuracies in the range of 0.71 - 0.82 for regressions. The proposed models can be potential tools for finding new drug candidates.
Keywords: Drug design, factor Xa, QSAR, Neural Networks, thrombin.
Current Computer-Aided Drug Design
Title:Prediction of Thrombin and Factor Xa Inhibitory Activity with Associative Neural Networks
Volume: 10 Issue: 3
Author(s): Vasyl Kovalishyn, Vsevolod Tanchuk, Iryna Kopernyk, Volodymyr Prokopenko and Larysa Metelytsia
Affiliation:
Keywords: Drug design, factor Xa, QSAR, Neural Networks, thrombin.
Abstract: Quantitative structure-activity relationship studies on a series of selective inhibitors of thrombin and factor Xa were performed by using Associative Neural Network. To overcome the problem of overfitting due to descriptor selection, 5-fold cross-validation with variable selection in each step of the analysis was performed. The predictive ability of the models was tested through leave-one-out cross-validation, giving a Q2=0.74 - 0.87 for regression models. Predictions for the external evaluation sets obtained accuracies in the range of 0.71 - 0.82 for regressions. The proposed models can be potential tools for finding new drug candidates.
Export Options
About this article
Cite this article as:
Kovalishyn Vasyl, Tanchuk Vsevolod, Kopernyk Iryna, Prokopenko Volodymyr and Metelytsia Larysa, Prediction of Thrombin and Factor Xa Inhibitory Activity with Associative Neural Networks, Current Computer-Aided Drug Design 2014; 10 (3) . https://dx.doi.org/10.2174/157340991003150302231419
DOI https://dx.doi.org/10.2174/157340991003150302231419 |
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
-
Hormone Replacement Therapy and Stroke
Current Vascular Pharmacology Side Effects of AAS Abuse: An Overview
Mini-Reviews in Medicinal Chemistry A Comprehensive Review on Phytochemistry and Pharmacological Effects of Stinging Nettle (Urtica dioica)
Current Traditional Medicine Novel Therapeutic Agents in the Management of Hemorrhage and Thrombosis
Cardiovascular & Hematological Agents in Medicinal Chemistry Direct (New) Oral Anticoagulants (DOACs): Drawbacks, Bleeding and Reversal
Cardiovascular & Hematological Agents in Medicinal Chemistry The Influence of Sex Hormones on Pulmonary Vascular Reactivity: Possible Vasodilator Therapies for the Treatment of Pulmonary Hypertension
Current Vascular Pharmacology The Emergent Cardiovascular Risk Factors and Organ Damage in Arterial Hypertension
Current Hypertension Reviews Update on Medical and Surgical Management of Intracerebral Hemorrhage
Reviews on Recent Clinical Trials Hybrid Organic-Inorganic Scaffolding Biomaterials for Regenerative Therapies
Current Organic Chemistry Treatment of Heyde's Syndrome by Aortic Valve Replacement
Current Cardiology Reviews Catastrophic Antiphospholipid Syndrome - 20 Years Later
Current Rheumatology Reviews Challenges and Promises of Developing Thrombin Receptor Antagonists
Recent Patents on Cardiovascular Drug Discovery Advances in the Management of Brain Tumors in Infants
Current Cancer Therapy Reviews Computational Protein-Protein Docking Reveals the Therapeutic Potential of Kunitz-type Venom against hKv1.2 Binding Sites
CNS & Neurological Disorders - Drug Targets Herbal Medicine for Slowing Aging and Aging-associated Conditions: Efficacy, Mechanisms and Safety
Current Vascular Pharmacology Evaluation of Serine Protease Inhibitors as Potent FVIIa-sTF Inhibitors in the Blood Coagulation Cascade
Letters in Drug Design & Discovery Natural Products as Promising Drug Candidates for the Treatment of Alzheimer’s Disease: Molecular Mechanism Aspect
Current Neuropharmacology Influence of Statin Use on Endothelial Function: From Bench to Clinics
Current Pharmaceutical Design Nitric Oxide and Arginine Dysregulation: A Novel Pathway to Pulmonary Hypertension in Hemolytic Disorders
Current Molecular Medicine Antithrombotic Therapy in Cardiac Embolism
Current Cardiology Reviews