Abstract
Virtual filtering and screening of combinatorial libraries have recently gained attention as methods complementing the high-throughput screening and combinatorial chemistry. These chemoinformatic techniques rely heavily on quantitative structure-activity relationship (QSAR) analysis, a field with established methodology and successful history. In this review, we discuss the computational methods for building QSAR models. We start with outlining their usefulness in high-throughput screening and identifying the general scheme of a QSAR model. Following, we focus on the methodologies in constructing three main components of QSAR model, namely the methods for describing the molecular structure of compounds, for selection of informative descriptors and for activity prediction. We present both the well-established methods as well as techniques recently introduced into the QSAR domain.
Keywords: QSAR, molecular descriptors, feature selection, machine learning
Combinatorial Chemistry & High Throughput Screening
Title: Computational Methods in Developing Quantitative Structure-Activity Relationships (QSAR): A Review
Volume: 9 Issue: 3
Author(s): Arkadiusz Z. Dudek, Tomasz Arodz and Jorge Galvez
Affiliation:
Keywords: QSAR, molecular descriptors, feature selection, machine learning
Abstract: Virtual filtering and screening of combinatorial libraries have recently gained attention as methods complementing the high-throughput screening and combinatorial chemistry. These chemoinformatic techniques rely heavily on quantitative structure-activity relationship (QSAR) analysis, a field with established methodology and successful history. In this review, we discuss the computational methods for building QSAR models. We start with outlining their usefulness in high-throughput screening and identifying the general scheme of a QSAR model. Following, we focus on the methodologies in constructing three main components of QSAR model, namely the methods for describing the molecular structure of compounds, for selection of informative descriptors and for activity prediction. We present both the well-established methods as well as techniques recently introduced into the QSAR domain.
Export Options
About this article
Cite this article as:
Dudek Z. Arkadiusz, Arodz Tomasz and Galvez Jorge, Computational Methods in Developing Quantitative Structure-Activity Relationships (QSAR): A Review, Combinatorial Chemistry & High Throughput Screening 2006; 9 (3) . https://dx.doi.org/10.2174/138620706776055539
DOI https://dx.doi.org/10.2174/138620706776055539 |
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
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 eigenvalues and eigenvectors of matrices associated ...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
-
Pandemic Preparedness for COVID-19: Research, Healthcare, and
Pharmaceutical Perspectives
Coronaviruses Recent Developments in Oxidative Processes in Steroid Chemistry
Current Organic Chemistry Anticancer Compounds from Cyanobacteria and their Implications in Apoptosis
Current Protein & Peptide Science Revealing Potential Binding Affinity of FDA Approved Therapeutics Targeting Main Protease (3CLpro) in Impairing Novel Coronavirus (SARSCoV- 2) Replication that Causes COVID-19
Coronaviruses Synthesis and Evaluation of Chalcone and its Derivatives as Potential Anticholinergic Agents
Letters in Drug Design & Discovery Amantadine Might be Used as a Drug for SARS-Cov-2 Treatment?
Coronaviruses The 4-Quinolone-3-Carboxylic Acid Motif as a Multivalent Scaffold in Medicinal Chemistry
Current Medicinal Chemistry Design and <i>In-silico</i> Screening of Short Antimicrobial Peptides (AMPs) as Anti-Tubercular Agents Targeting INHA
Current Bioinformatics Multiple Utilization of Surfactant in Neonatology
Current Respiratory Medicine Reviews Remdesivir: A Quick Review of Pharmacotherapy
New Emirates Medical Journal The Potential Impact of Ayurvedic Traditional <i>Bhasma</i> on SARS-CoV- 2- Induced Pathogenesis
Current Traditional Medicine Molecular Bases of Liver Cancer Refractoriness to Pharmacological Treatment
Current Medicinal Chemistry Current Insights and Molecular Docking Studies of the Drugs under Clinical Trial as RdRp Inhibitors in COVID-19 Treatment
Current Pharmaceutical Design 1,3,4-Oxadiazole Containing Compounds As Therapeutic Targets For Cancer Therapy
Mini-Reviews in Medicinal Chemistry Immunosuppressant Drugs and Covid-19: Associated Risks, Drug-Drug Interactions and Contraindications
Coronaviruses Design, Synthesis, and Antibacterial Activity of Novel Carbacephems
Letters in Drug Design & Discovery A Comprehensive Review of the Status and Challenges in the Genesis of COVID 19 Vaccination Strategies
Coronaviruses Mechanisms of the Resistance and Tolerance to Beta-Lactam and Glycopeptide Antibiotics in Pathogenic Gram-Positive Cocci
Mini-Reviews in Medicinal Chemistry Pulmonary Surfactant Proteins A and D: Innate Immune Functions and Biomarkers for Lung Diseases
Current Pharmaceutical Design An Overview of the Treatment Contributions Measured Globally for the COVID-19 Outbreak
Coronaviruses