Abstract
β-secretase (BACE1) inhibition has emerged as a most promising target for the treatment of Alzheimer’s disease. In the present study an in silico approach has been successfully utilized for the development of diverse classification models for the prediction of BACE1 inhibitory activity using a dataset consisting of 42 differently substituted aminohydantoin analogues. Classification tree (CT), moving average analysis (MAA) and random forest (RF) were utilized for development of models. Two out of three MDs identified by CT as the most important were the detour cum distance matrix based topological descriptors proposed in part-I of the manuscript.
Various models resulted in the prediction of BACE1 inhibitory activity with an overall accuracy of >92%. Overall accuracy, non-error rate, intercorrelation analysis, specificity, sensitivity and Mathew’s correlation coefficient (MCC) were utilized to determine statistical significance of the said models. Proposed models provide an immense potential for furnishing lead molecules so as to unfold potent BACE1 inhibitors for the treatment of Alzheimer’s disease.
Keywords: Aminohydantoins, BACE1 inhibitors, Classification/decision tree, Molecular descriptors, Random forest, Relative distance sum/product descriptors.
Letters in Drug Design & Discovery
Title:Detour Cum Distance Matrix Based Topological Descriptors for QSAR/QSPR Part-II: Application in Drug Discovery Process
Volume: 11 Issue: 7
Author(s): Monika Gupta and Anil K. Madan
Affiliation:
Keywords: Aminohydantoins, BACE1 inhibitors, Classification/decision tree, Molecular descriptors, Random forest, Relative distance sum/product descriptors.
Abstract: β-secretase (BACE1) inhibition has emerged as a most promising target for the treatment of Alzheimer’s disease. In the present study an in silico approach has been successfully utilized for the development of diverse classification models for the prediction of BACE1 inhibitory activity using a dataset consisting of 42 differently substituted aminohydantoin analogues. Classification tree (CT), moving average analysis (MAA) and random forest (RF) were utilized for development of models. Two out of three MDs identified by CT as the most important were the detour cum distance matrix based topological descriptors proposed in part-I of the manuscript.
Various models resulted in the prediction of BACE1 inhibitory activity with an overall accuracy of >92%. Overall accuracy, non-error rate, intercorrelation analysis, specificity, sensitivity and Mathew’s correlation coefficient (MCC) were utilized to determine statistical significance of the said models. Proposed models provide an immense potential for furnishing lead molecules so as to unfold potent BACE1 inhibitors for the treatment of Alzheimer’s disease.
Export Options
About this article
Cite this article as:
Gupta Monika and Madan K. Anil, Detour Cum Distance Matrix Based Topological Descriptors for QSAR/QSPR Part-II: Application in Drug Discovery Process, Letters in Drug Design & Discovery 2014; 11 (7) . https://dx.doi.org/10.2174/1570180811666140401182931
DOI https://dx.doi.org/10.2174/1570180811666140401182931 |
Print ISSN 1570-1808 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-628X |
Call for Papers in Thematic Issues
Navigating the Frontier: Probiotics' Promising Path in Combatting Viral Respiratory Infections, Spotlight on Coronaviridae.
Probiotics, well-known for their role in gut health, show promise in preventing and managing respiratory virus infections, particularly in children and at-risk populations. However, the profound influence of novel pathogenic viral RTIs such as coronaviruses has reshaped perspectives on the potential of probiotics. Despite their potential, significant gaps remain in ...read more
![Wayfinder Image](/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
-
Dynamic Role of Macrophage Sub Types on Development of Atherosclerosis
and Potential Use of Herbal Immunomodulators as Imminent
Therapeutic Strategy
Cardiovascular & Hematological Agents in Medicinal Chemistry Eicosanoids Derived From Arachidonic Acid and Their Family Prostaglandins and Cyclooxygenase in Psychiatric Disorders
Current Neuropharmacology Multifunctional Lipoic Acid Conjugates
Current Medicinal Chemistry Implication of Rho GTPases in Neurodegenerative Diseases
Current Drug Targets Targeted Drug Delivery to Central Nervous System (CNS) for the Treatment of Neurodegenerative Disorders: Trends and Advances
Central Nervous System Agents in Medicinal Chemistry Glycogen Synthase Kinase-β3 in Ischemic Neuronal Death
Current Neurovascular Research Biomarkers in Lone Atrial Fibrillation-An Additional ‘Fine Tuning’ of Risk?
Current Pharmaceutical Design Cortical and Subcortical Changes in Alzheimer’s Disease: A Longitudinal and Quantitative MRI Study
Current Alzheimer Research Editorial (Thematic Issue: Mitochondrial Dysfunction and Its Relation to Translocator Protein, Oxidative Stress, mTOR Signaling, and Synaptic Protein)
Mini-Reviews in Medicinal Chemistry Cognitive Consequences of a Sustained Monocyte Type 1 IFN Response in HIV-1 Infection
Current HIV Research Bioinformatic Analysis Reveals Key Genes and Pathways in Aging Brain of Senescence-accelerated Mouse P8 (SAMP8)
CNS & Neurological Disorders - Drug Targets Circadian Rhythm in Cytokines Administration
Mini-Reviews in Medicinal Chemistry Adverse Effects of Statins - Myths and Reality
Current Pharmaceutical Design Endogenous Events Modulating Myogenic Regulation of Cerebrovascular Function
Current Vascular Pharmacology Parkinson’s Disease: A Current Perspectives on Parkinson’s Disease and Key Bioactive Natural Compounds as Future Potential Drug Candidates
Current Drug Targets The Relationship between Inflammatory and Oxidative Stress Biomarkers, Atherosclerosis and Rheumatic Diseases
Current Pharmaceutical Design Antiviral Treatment of Cytomegalovirus Infection
Infectious Disorders - Drug Targets Contemporary Review of Drugs Used to Treat Obesity
Cardiovascular & Hematological Agents in Medicinal Chemistry Hypothalamic Insulin-Sensitizing Effect of Exenatide in Dietary Induced Rat Model of Obesity
Current Drug Therapy Platelet Activating Factor/Platelet Activating Factor Receptor Pathway as a Potential Therapeutic Target in Autoimmune Diseases
Inflammation & Allergy - Drug Targets (Discontinued)