Abstract
Several classical and two recently proposed Applicability Domain (AD) approaches were implemented on a set of three classification models retrieved from a published study to assess the ready biodegradability of chemicals. Each model was associated with an optimal AD approach based on its ability to a) retain maximum test molecules within the model’s AD, b) be appropriate for the strategy used towards model development and c) show reasonably converging results with those derived with other AD approaches used. A decision criterion was also set to evaluate the AD of two consensus models that were developed in the original study. An overview of test molecules excluded from the AD of all the five biodegradability models was provided including an attempt to identify the major structural features and molecular descriptors possibly relevant in deciding upon their ready biodegradability. Apart from the test set, an overview of the results derived on the external validation set molecules was provided.
Keywords: Applicability domain, biodegradability, local-centred mahalanobis distance, model validation, QSAR.
Current Computer-Aided Drug Design
Title:Assessing the Validity of QSARs for Ready Biodegradability of Chemicals: An Applicability Domain Perspective
Volume: 10 Issue: 2
Author(s): Faizan Sahigara, Davide Ballabio, Roberto Todeschini and Viviana Consonni
Affiliation:
Keywords: Applicability domain, biodegradability, local-centred mahalanobis distance, model validation, QSAR.
Abstract: Several classical and two recently proposed Applicability Domain (AD) approaches were implemented on a set of three classification models retrieved from a published study to assess the ready biodegradability of chemicals. Each model was associated with an optimal AD approach based on its ability to a) retain maximum test molecules within the model’s AD, b) be appropriate for the strategy used towards model development and c) show reasonably converging results with those derived with other AD approaches used. A decision criterion was also set to evaluate the AD of two consensus models that were developed in the original study. An overview of test molecules excluded from the AD of all the five biodegradability models was provided including an attempt to identify the major structural features and molecular descriptors possibly relevant in deciding upon their ready biodegradability. Apart from the test set, an overview of the results derived on the external validation set molecules was provided.
Export Options
About this article
Cite this article as:
Sahigara Faizan, Ballabio Davide, Todeschini Roberto and Consonni Viviana, Assessing the Validity of QSARs for Ready Biodegradability of Chemicals: An Applicability Domain Perspective, Current Computer-Aided Drug Design 2014; 10 (2) . https://dx.doi.org/10.2174/1573409910666140410110241
DOI https://dx.doi.org/10.2174/1573409910666140410110241 |
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
-
A Deep Neural Network to Distinguish COVID-19 from other Chest Diseases Using X-ray Images
Current Medical Imaging An Overview of Medicinal Importance, Pharmacological Activities and Analytical Aspects of Fraxin from <i>Cortex fraxinus</i>
Current Traditional Medicine Nanoantioxidant/Antioxidant Therapy in 2019-nCoV: A New Approach to Reactive Oxygen Species Mechanisms
Current Drug Therapy Diabetic Patients with COVID-19 Complications: Insights into Prevalence, Prognosis, Combination Medications, and Underlying Mechanisms
Current Diabetes Reviews Recent Developments in the Chemistry of Diaminomaleonitrile
Current Organic Synthesis Hepatocyte Growth Factor (HGF), an Endogenous Pulmotrophic Regulator, for the Rescue of Acute and Chronic Lung Diseases
Current Signal Transduction Therapy Semi-synthesis of 1-Deoxypaclitaxel and its Analogues from 1-Deoxybaccatin VI
Medicinal Chemistry Antimalarial Bicyclic Peroxides Belonging to the G-Factor Family: Mechanistic Aspects of their Formation and Iron (II) Induced Reduction
Current Topics in Medicinal Chemistry Nicotinamide Adenine Dinucleotide Based Therapeutics
Current Medicinal Chemistry The Renin-Angiotensin System: Emerging Concepts
Current Hypertension Reviews Mitogen-Activated Protein Kinases: New Molecular Targets for Pharmacological Treatment of Inflammatory Lung Diseases
Current Medicinal Chemistry - Anti-Inflammatory & Anti-Allergy Agents Enzyme Kinetics and Hit Validation in Fluorimetric Protease Assays
Current Topics in Medicinal Chemistry HIV-1 Neutralization: Mechanisms and Relevance to Vaccine Design
Current HIV Research Benzophenone Esters and Sulfonates: Synthesis and their Potential as Antiinflammatory Agents
Medicinal Chemistry Targeting the Hedgehog Signaling Pathway with Small Molecules from Natural Sources
Current Medicinal Chemistry Formulation Optimization and Evaluation of Nanocochleate Gel of Famciclovir for the Treatment of Herpes Zoster
Recent Patents on Nanotechnology <i>In Silico</i> Screening of Some Anti-Cancer Drugs Against the Main Protease of COVID-19 Using Molecular Docking
Letters in Organic Chemistry A 3D-QSAR Study on a Series of Benzimidazole Derivatives Acting as Hepatitis C Virus Inhibitors: Application of kNN-Molecular Field Analysis
Medicinal Chemistry Could Growth Factor-Mediated Extracellular Matrix Deposition and Degradation Offer the Ground for Directed Pharmacological Targeting in Fibrosarcoma?
Current Medicinal Chemistry Pharmacological Regulators of Intracellular Calcium Release Channels
Current Pharmaceutical Design