Abstract
In the current work we investigated 3D-QSAR data by the use of the coupled leave-several-out (LSO) and leave-one-out (LOO) cross-validation (CV) procedures. We verified the above mentioned scheme using both simulated data and real 3D QSAR data describing a series of CoMFA steroids, heterocyclic azo dyes and styrylquinoline HIV integrase inhibitors. Unlike in standard analyses, this technique characterizes individual method not by a single performance metrics but screens a whole possible modeling space by sampling different molecules into the training and test sets, respectively. This allowed us for the discussion of the information included in the estimators validating cross-validation procedures, as well as the comparison of the efficiency of several 3D QSAR schemes, in particular, Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Surface Analysis (CoMSA). Moreover, it allows one to acquire some general knowledge about predictive and modeling ability in 3D QSAR method.
Keywords: comfa, comsa, 3d qsar, steroids, hiv integrase inhibitors, heterocyclic azo dyes
Combinatorial Chemistry & High Throughput Screening
Title: Probability Issues in Molecular Design: Predictive and Modeling Ability in 3D-QSAR Schemes
Volume: 7 Issue: 8
Author(s): Jaroslaw Polanski, Rafal Gieleciak and Andrzej Bak
Affiliation:
Keywords: comfa, comsa, 3d qsar, steroids, hiv integrase inhibitors, heterocyclic azo dyes
Abstract: In the current work we investigated 3D-QSAR data by the use of the coupled leave-several-out (LSO) and leave-one-out (LOO) cross-validation (CV) procedures. We verified the above mentioned scheme using both simulated data and real 3D QSAR data describing a series of CoMFA steroids, heterocyclic azo dyes and styrylquinoline HIV integrase inhibitors. Unlike in standard analyses, this technique characterizes individual method not by a single performance metrics but screens a whole possible modeling space by sampling different molecules into the training and test sets, respectively. This allowed us for the discussion of the information included in the estimators validating cross-validation procedures, as well as the comparison of the efficiency of several 3D QSAR schemes, in particular, Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Surface Analysis (CoMSA). Moreover, it allows one to acquire some general knowledge about predictive and modeling ability in 3D QSAR method.
Export Options
About this article
Cite this article as:
Polanski Jaroslaw, Gieleciak Rafal and Bak Andrzej, Probability Issues in Molecular Design: Predictive and Modeling Ability in 3D-QSAR Schemes, Combinatorial Chemistry & High Throughput Screening 2004; 7 (8) . https://dx.doi.org/10.2174/1386207043328292
DOI https://dx.doi.org/10.2174/1386207043328292 |
Print ISSN 1386-2073 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5402 |
Call for Papers in Thematic Issues
Artificial Intelligence Methods for Biomedical, Biochemical and Bioinformatics Problems
Recently, a large number of technologies based on artificial intelligence have been developed and applied to solve a diverse range of problems in the areas of biomedical, biochemical and bioinformatics problems. By utilizing powerful computing resources and massive amounts of data, methods based on artificial intelligence can significantly improve the ...read more
Emerging trends in diseases mechanisms, noble drug targets and therapeutic strategies: focus on immunological and inflammatory disorders
Recently infectious and inflammatory diseases have been a key concern worldwide due to tremendous morbidity and mortality world Wide. Recent, nCOVID-9 pandemic is a good example for the emerging infectious disease outbreak. The world is facing many emerging and re-emerging diseases out breaks at present however, there is huge lack ...read more
Exploring Spectral Graph Theory in Combinatorial Chemistry
Scope of the Thematic Issue: Combinatorial chemistry involves the synthesis and analysis of a large number of diverse compounds simultaneously. Traditional methods rely on brute force experimentation, which can be time-consuming and resource-intensive. Spectral Graph Theory, a branch of mathematics dealing with the properties of graphs in relation to the ...read more
Integrating Network Pharmacology and Traditional Medicine: A New Perspective in Drug Mechanism Research
Network pharmacology is a network construction and network topology analysis strategy that combines pharmacology and pharmacodynamics. In recent years, network pharmacology has emerged as a powerful tool that can be integrated with pharmacology. Natural products commonly function in multicomponent, multitarget, and multipathway systems. Some examples encompass Ayurveda, traditional Chinese medicines ...read more
- 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
-
Ventilation of Very Preterm Infants in the Delivery Room
Current Pediatric Reviews Novel Benzo[d]imidazole-based Heterocycles as Broad Spectrum Anti-viral Agents: Design, Synthesis and Exploration of Molecular Basis of Action
Mini-Reviews in Medicinal Chemistry The Pharmacological Management of Delirium in Critical Illness
Current Drug Therapy The Role of Aquatic Plants in Natural Products and Drug Discovery
Letters in Drug Design & Discovery Filling the Pipeline - New Drugs for an Old Disease
Current Topics in Medicinal Chemistry Probiotics Against Viruses; COVID-19 is a Paper Tiger: A Systematic Review
Endocrine, Metabolic & Immune Disorders - Drug Targets Aromatic or Hetero-aromatic Directly Attached Tri and Tetrasubstituted Methanes: New Chemical Entities as Anti-Infectives
Current Medicinal Chemistry Flavonoids as Anticancer Agents: Recent Progress and State of the Art?
Current Organic Chemistry Sleep Related Disorders in the Elderly: An Overview
Current Respiratory Medicine Reviews Targeting Transcription Factor Binding to DNA by Competing with DNA Binders as an Approach for Controlling Gene Expression
Current Topics in Medicinal Chemistry Determination of Stimulants and Diuretics in Dietary Supplements for Weight Loss and Physical Fitness by Ion-pair Chromatography and Pulsed Amperometric Detection (PAD)
Current Analytical Chemistry Unravelling the Mechanistic Role of ACE2 and TMPRSS2 in Hypertension: A Risk Factor for COVID-19
Current Hypertension Reviews COVID-19 Pandemic: Age and Temperature Related Effects
Coronaviruses Alzheimer's Disease: A Silent Pandemic - A Systematic Review on the Situation and Patent Landscape of the Diagnosis
Recent Patents on Biotechnology The Recent Trend in QSAR Modeling - Variable Selection and 3D-QSAR Methods
Current Computer-Aided Drug Design Clinical Signs, Prevention and Treatment of Viral Infections in Infants
Infectious Disorders - Drug Targets Extrahepatic Metabolism may Complicate the IVIVC in Rats
Drug Metabolism Letters Synthesis and Cellular Pharmacology Studies of a Series of 2-amino-3-aroyl-4-substituted Thiophene Derivatives
Medicinal Chemistry Neuroinflammation, Diabetes and COVID-19: Perspectives Coming from Ca<sup>2+</sup>/cAMP Signalling
Current Drug Research Reviews Surfing the Blood Coagulation Cascade: Insight into the Vital Factor Xa
Current Medicinal Chemistry