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
-
Nonsteroidal Anti-Inflammatory Drugs: Exploiting Bivalent COXIB/ TP Antagonists for the Control of Cardiovascular Risk
Current Medicinal Chemistry Patent Selections
Recent Patents on Inflammation & Allergy Drug Discovery Recent Developments in Antimalarial Drug Discovery
Anti-Infective Agents in Medicinal Chemistry The Patient with a Single Cardiac Ventricle
Current Pediatric Reviews Pulmonary Embolism Response Team (PERT) - A New Paradigm for the Treatment of Pulmonary Embolism
Current Pharmaceutical Design Mapping of New Pharmacological Alternatives in the Face of the Emergence of Antibiotic Resistance in COVID-19 Patents Treated for Opportunistic Respiratory Bacterial Pathogens
Recent Advances in Anti-Infective Drug Discovery The Cardiac hERG/IKr Potassium Channel as Pharmacological Target: Structure, Function, Regulation, and Clinical Applications
Current Pharmaceutical Design Anti HIV-1 Agents 6. Synthesis and Anti-HIV-1 Activity of Indolyl Glyoxamides
Medicinal Chemistry subject Index To Volume 5
Combinatorial Chemistry & High Throughput Screening Selective Matrix Metalloproteinase Inhibitors for Cancer
Current Medicinal Chemistry A Review of the Management of Lymphangiomas
Current Pediatric Reviews Glycosomal Targets for Anti-Trypanosomatid Drug Discovery
Current Medicinal Chemistry Mechanism and Inhibition of Matrix Metalloproteinases
Current Medicinal Chemistry A Recent Perspective on Discovery and Development of Diverse Therapeutic Agents Inspired from Isatin Alkaloids
Current Topics in Medicinal Chemistry Immunotoxins Constructed with Ribosome-Inactivating Proteins and their Enhancers: A Lethal Cocktail with Tumor Specific Efficacy
Current Pharmaceutical Design Discovery of Potent, Non-Steroidal and Highly Selective Glucocorticoid Receptor Antagonists with Anti-Obesity Activity
Letters in Drug Design & Discovery Place of Nanofiltration for Assuring Viral Safety of Biologicals
Current Nanoscience Current Perspectives on the Therapeutic Utility of VR1 Antagonists
Current Medicinal Chemistry Possible Benefits of Reformulating Antiviral Drugs with Nanoemulsion System in the Treatment of Novel Coronavirus Infection
Coronaviruses A Systematic Review and Meta-Analysis of the Safety of Hydroxychloroquine in a Randomized Controlled Trial and Observational Studies
Current Reviews in Clinical and Experimental Pharmacology