Abstract
The wealth of biological screening data that is generated poses substantial problems to medicinal chemistry. A key question becomes how to best prioritize and select hits for further evaluation from the many weakly active compounds that are typically identified in HTS campaigns. Such decisions can be substantially supported if it is possible to evaluate preliminary structure-activity relationship (SAR) information that might be contained in screening data. If SAR information can be extracted from screening data, one can attempt to estimate the chemical optimization potential of hits. We will discuss different types of approaches that have been developed to facilitate HTS data analysis, with special emphasis on recent methods to explore SAR information contained in screening sets.
Keywords: High-throughput screening, structure-activity relationships, active compounds, hit selection, hit-to-lead optimization, chemoinformatics, molecular networks, SAR analysis functions, SAR pathways
Current Medicinal Chemistry
Title: Extraction of Structure-Activity Relationship Information from High-Throughput Screening Data
Volume: 16 Issue: 31
Author(s): M. Wawer and J. Bajorath
Affiliation:
Keywords: High-throughput screening, structure-activity relationships, active compounds, hit selection, hit-to-lead optimization, chemoinformatics, molecular networks, SAR analysis functions, SAR pathways
Abstract: The wealth of biological screening data that is generated poses substantial problems to medicinal chemistry. A key question becomes how to best prioritize and select hits for further evaluation from the many weakly active compounds that are typically identified in HTS campaigns. Such decisions can be substantially supported if it is possible to evaluate preliminary structure-activity relationship (SAR) information that might be contained in screening data. If SAR information can be extracted from screening data, one can attempt to estimate the chemical optimization potential of hits. We will discuss different types of approaches that have been developed to facilitate HTS data analysis, with special emphasis on recent methods to explore SAR information contained in screening sets.
Export Options
About this article
Cite this article as:
Wawer M. and Bajorath J., Extraction of Structure-Activity Relationship Information from High-Throughput Screening Data, Current Medicinal Chemistry 2009; 16 (31) . https://dx.doi.org/10.2174/092986709789378189
DOI https://dx.doi.org/10.2174/092986709789378189 |
Print ISSN 0929-8673 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-533X |
Call for Papers in Thematic Issues
Advances in Medicinal Chemistry: From Cancer to Chronic Diseases.
The broad spectrum of the issue will provide a comprehensive overview of emerging trends, novel therapeutic interventions, and translational insights that impact modern medicine. The primary focus will be diseases of global concern, including cancer, chronic pain, metabolic disorders, and autoimmune conditions, providing a broad overview of the advancements in ...read more
Approaches to the treatment of chronic inflammation
Chronic inflammation is a hallmark of numerous diseases, significantly impacting global health. Although chronic inflammation is a hot topic, not much has been written about approaches to its treatment. This thematic issue aims to showcase the latest advancements in chronic inflammation treatment and foster discussion on future directions in this ...read more
Cellular and Molecular Mechanisms of Non-Infectious Inflammatory Diseases: Focus on Clinical Implications
The Special Issue covers the results of the studies on cellular and molecular mechanisms of non-infectious inflammatory diseases, in particular, autoimmune rheumatic diseases, atherosclerotic cardiovascular disease and other age-related disorders such as type II diabetes, cancer, neurodegenerative disorders, etc. Review and research articles as well as methodology papers that summarize ...read more
Chalcogen-modified nucleic acid analogues
Chalcogen-modified nucleosides, nucleotides and oligonucleotides have been of great interest to scientific research for many years. The replacement of oxygen in the nucleobase, sugar or phosphate backbone by chalcogen atoms (sulfur, selenium, tellurium) gives these biomolecules unique properties resulting from their altered physical and chemical properties. The continuing interest in ...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
- Announcements
Related Articles
-
Piperidin-4-one: The Potential Pharmacophore
Mini-Reviews in Medicinal Chemistry Testosterone and Cardioprotection Against Myocardial Ischemia
Cardiovascular & Hematological Disorders-Drug Targets From Anreps Phenomenon to Myocardial Hypertrophy: Role of the Na+/H+ Exchanger
Current Cardiology Reviews In Silico Study of Chromatographic Lipophilicity Parameters of 3-(4-Substituted Benzyl)-5-Phenylhydantoins
Combinatorial Chemistry & High Throughput Screening A Comprehensive Review on the Medicinal Benefits of Honey with an Emphasis on Unani Medicine
Current Traditional Medicine History and Evolution of the Pharmacophore Concept in Computer-Aided Drug Design
Current Topics in Medicinal Chemistry Editorial [Exogenous Surfactant for Pediatric Acute Lung Injury: Who, when and how?]
Current Respiratory Medicine Reviews Synthesis and In-Vitro Antitumor Activity of Selected 7-Fluoro-6-(4-methyl-1-piperazinyl)-2-(thiosubstituted)-4(3H)-quinazolinones
Letters in Organic Chemistry Gender Disparity in Pediatric Diseases
Current Molecular Medicine Biological Relevance of Lysophospholipids and Green Solutions for Their Synthesis
Current Organic Chemistry Discovery of Highly Selective Inhibitors of p38α
Current Topics in Medicinal Chemistry Intriguing Classes of Acridine Derivatives as DNA-binding Antitumour Agents: From Pyrimido[5,6,1-de]acridines to Bis(acridine-4-carboxamides)
Medicinal Chemistry Reviews - Online (Discontinued) Revisiting Non-Cancer Drugs for Cancer Therapy
Current Topics in Medicinal Chemistry Herbal Natural Products As a Source of Monoamine Oxidase Inhibitors: A Review
Current Topics in Medicinal Chemistry Deciphering the Antibodyome - Peptide Arrays for Serum Antibody Biomarker Diagnostics
Current Proteomics GAMESS As a Free Quantum-Mechanical Platform for Drug Research
Current Topics in Medicinal Chemistry Microwave Assisted Medicinal Chemistry
Mini-Reviews in Medicinal Chemistry Multiple Mechanisms of Cytokine Action in Neurodegenerative and Psychiatric States: Neurochemical and Molecular Substrates
Current Pharmaceutical Design Recent Advances in the Development of Selective Ligands for the Cannabinoid CB2 Receptor
Current Topics in Medicinal Chemistry Resveratrol in Cancer Therapy: From Stimulation of Genomic Stability to Adjuvant Cancer Therapy: A Comprehensive Review
Current Topics in Medicinal Chemistry