Abstract
In modern drug discovery era, multi target- quantitative structure activity relationship [mt- (Q)SAR] approaches have emerged as novel and powerful alternatives in the field of in-silico drug design so as to facilitate the discovery of new chemical entities with multiple biological activities. Amongst various machine learning approaches, moving average analysis (MAA) has frequently exhibited high accuracy of prediction of diverse biological activities against different biological targets and experimental conditions. Role of MAA in developing (Q)SAR models for prediction of single/dual or multi target activity has been briefly reviewed in the present article. Subsequently, MAA was successfully utilized for developing mt-(Q)SAR models for simultaneous prediction of anti-Plasmodium falciparum and anti-Trypanosoma brucei rhodesiense activities of benzyl phenyl ether derivatives. The statistical significance of models was assessed through intercorrelation analysis, sensitivity, specificity and Matthew’s correlation coefficient. Proposed MAA based models were also validated using test set. High predictability of the order of 80% to 95% amalgamated with safety (indicated by high value of selectivity index) of proposed mt-(Q)SAR models justifies use of MAA in developing models in order to obtain more realistic and accurate results for prediction of anti-protozal activity against multiple targets. Active ranges of the proposed models can play a significant role in the development of novel, potent, versatile and safe anti-protozoal drugs with improved profile in terms of both anti-Plasmodium falciparum and anti-Trypanosoma brucei rhodesiense activities.
Keywords: Anti-protozoal drugs, benzyl phenyl ether, classification models, molecular descriptors, moving average analysis, multi target drugs.
Mini-Reviews in Medicinal Chemistry
Title:Role of Moving Average Analysis for Development of Multi-Target (Q)SAR Models
Volume: 15 Issue: 8
Author(s): N. Khatri, R. Dutt and A.K. Madan
Affiliation:
Keywords: Anti-protozoal drugs, benzyl phenyl ether, classification models, molecular descriptors, moving average analysis, multi target drugs.
Abstract: In modern drug discovery era, multi target- quantitative structure activity relationship [mt- (Q)SAR] approaches have emerged as novel and powerful alternatives in the field of in-silico drug design so as to facilitate the discovery of new chemical entities with multiple biological activities. Amongst various machine learning approaches, moving average analysis (MAA) has frequently exhibited high accuracy of prediction of diverse biological activities against different biological targets and experimental conditions. Role of MAA in developing (Q)SAR models for prediction of single/dual or multi target activity has been briefly reviewed in the present article. Subsequently, MAA was successfully utilized for developing mt-(Q)SAR models for simultaneous prediction of anti-Plasmodium falciparum and anti-Trypanosoma brucei rhodesiense activities of benzyl phenyl ether derivatives. The statistical significance of models was assessed through intercorrelation analysis, sensitivity, specificity and Matthew’s correlation coefficient. Proposed MAA based models were also validated using test set. High predictability of the order of 80% to 95% amalgamated with safety (indicated by high value of selectivity index) of proposed mt-(Q)SAR models justifies use of MAA in developing models in order to obtain more realistic and accurate results for prediction of anti-protozal activity against multiple targets. Active ranges of the proposed models can play a significant role in the development of novel, potent, versatile and safe anti-protozoal drugs with improved profile in terms of both anti-Plasmodium falciparum and anti-Trypanosoma brucei rhodesiense activities.
Export Options
About this article
Cite this article as:
Khatri N., Dutt R. and Madan A.K., Role of Moving Average Analysis for Development of Multi-Target (Q)SAR Models, Mini-Reviews in Medicinal Chemistry 2015; 15 (8) . https://dx.doi.org/10.2174/1389557515666150219130554
DOI https://dx.doi.org/10.2174/1389557515666150219130554 |
Print ISSN 1389-5575 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5607 |
Call for Papers in Thematic Issues
Bioprospecting of Natural Products as Sources of New Multitarget Therapies
According to the Convention on Biological Diversity, bioprospecting is the exploration of biodiversity and indigenous knowledge to develop commercially valuable products for pharmaceutical and other applications. Bioprospecting involves searching for useful organic compounds in plants, fungi, marine organisms, and microorganisms. Natural products traditionally constituted the primary source of more than ...read more
Computational Frontiers in Medicinal Chemistry
The thematic issue "Computational Frontiers in Medicinal Chemistry" provides a robust platform for delving into state-of-the-art computational methodologies and technologies that significantly propel advancements in medicinal chemistry. This edition seeks to amalgamate top-tier reviews spotlighting the latest trends and breakthroughs in the fusion of computational approaches, including artificial intelligence (AI) ...read more
Drugs and mitochondria
Mitochondria play a central role in the life and death of cells. They are not merely the center for energy metabolism but are also the headquarters for different catabolic and anabolic processes, calcium fluxes, and various signaling pathways. Mitochondria maintain homeostasis in the cell by interacting with reactive oxygen-nitrogen species ...read more
Mitochondria as a Therapeutic Target in Metabolic Disorders
Mitochondria are the primary site of adenosine triphosphate (ATP) production in mammalian cells. Moreover, these organelles are an important source of reactive oxygen and nitrogen species in virtually any nucleated cell type. The modulation of a myriad of cellular signaling pathways depends on the mitochondrial physiology. Mitochondrial dysfunction is observed ...read more
![](/images/wayfinder.jpg)
- 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
-
Is High Oral Dose L-arginine Intake Effective in Leukoaraiosis? Preliminary Data, Study Protocol and Expert’s Opinion
Current Aging Science Flavonoid Kaempferol Inhibits the Proliferation and Survival of Human Leukemia HL60 Cells
Current Drug Therapy Angiotensin II Receptor Blocker: Possibility of Antitumor Agent for Prostate Cancer
Mini-Reviews in Medicinal Chemistry Antibody Fragment and Targeted Colorectal Cancer Therapy: A Global Systematic Review
Current Pharmaceutical Biotechnology Molecular Markers of Angiogenesis and Metastasis in Lines of Oral Carcinoma after Treatment with Melatonin
Anti-Cancer Agents in Medicinal Chemistry In Silico Studies Revealed Multiple Neurological Targets for the Antidepressant Molecule Ursolic Acid
Current Neuropharmacology Gene Silencing in the Development of Personalized Cancer Treatment: The Targets, the Agents and the Delivery Systems
Current Gene Therapy Human Amniotic Fluid Stem Cells as an Attractive Tool for Clinical Applications
Current Stem Cell Research & Therapy Non Steroidal Estrogen Antagonists: Current Status and Future Perspectives
Current Medicinal Chemistry - Immunology, Endocrine & Metabolic Agents Developing Histone Deacetylase Inhibitors as Anti-Cancer Therapeutics
Current Medicinal Chemistry Cancer Preventive Phytochemicals as Speed Breakers in Inflammatory Signaling Involved in Aberrant COX-2 Expression
Current Cancer Drug Targets Etiopathogenesis, Classical Immunotherapy and Innovative Nanotherapeutics for Inflammatory Neurological Disorders
Current Nanoscience Anticancer Perspectives on the Fungal-Derived Polyphenolic Hispolon
Anti-Cancer Agents in Medicinal Chemistry Radiosynthesis of N.C.A. Sodium [18F]Fluoroacetate and Radiopharmacological Characterization in Rats and Tumor-Xenografted Mice
Current Radiopharmaceuticals Hypertension in the Elderly: An Evidence-based Review
Current Pharmaceutical Design Current Landscape of Natural Products against Coronaviruses: Perspectives in COVID-19 Treatment and Anti-viral Mechanism
Current Pharmaceutical Design Advanced Platelet-Rich Fibrin Extract Treatment Promotes the Proliferation and Differentiation of Human Adipose-Derived Mesenchymal Stem Cells through Activation of Tryptophan Metabolism
Current Stem Cell Research & Therapy Prediction of Disease-Related Genes Based on Hybrid Features
Current Proteomics The Quest for Surrogate Markers of Angiogenesis: A Paradigm for Translational Research in Tumor Angiogenesis and Anti- Angiogenesis Trials
Current Molecular Medicine Editorial (Thematic Issue: Endocrine Related Cancer: From Stem Cells to New Drug Targets)
Current Medicinal Chemistry