Abstract
Quantitative Structure-Activity Relationships (QSAR) are based on the hypothesis that changes in molecular structure reflect proportional changes in the observed response or biological activity. In order to successfully conduct QSAR studies certain conditions have to be met that are not frequently reported in the literature. This suggests that some authors are not aware of the principle flaws, occasional shortcomings, and circumstantial downsides of QSAR methods. The present paper focuses on prerequisites to set up correct models and on limitations of model applications. Their implications are systematically described and illustrated as pitfalls that have strong implications in QSAR, and possible solutions are suggested. The paper is focused on small scale 2D- and 3D-QSAR studies for lead optimization. The work is enriched with comprehensive comments and non-mathematical explanations for the computer practitioner in Medicinal Chemistry.
Keywords: Chemoinformatics, quantitative structure-activity relationships, problems, solutions, regression analysis, virtual screening
Current Medicinal Chemistry
Title: How to Recognize and Workaround Pitfalls in QSAR Studies: A Critical Review
Volume: 16 Issue: 32
Author(s): T. Scior, J. L. Medina-Franco, Q.-T. Do, K. Martinez-Mayorga, J. A. Yunes Rojas and P. Bernard
Affiliation:
Keywords: Chemoinformatics, quantitative structure-activity relationships, problems, solutions, regression analysis, virtual screening
Abstract: Quantitative Structure-Activity Relationships (QSAR) are based on the hypothesis that changes in molecular structure reflect proportional changes in the observed response or biological activity. In order to successfully conduct QSAR studies certain conditions have to be met that are not frequently reported in the literature. This suggests that some authors are not aware of the principle flaws, occasional shortcomings, and circumstantial downsides of QSAR methods. The present paper focuses on prerequisites to set up correct models and on limitations of model applications. Their implications are systematically described and illustrated as pitfalls that have strong implications in QSAR, and possible solutions are suggested. The paper is focused on small scale 2D- and 3D-QSAR studies for lead optimization. The work is enriched with comprehensive comments and non-mathematical explanations for the computer practitioner in Medicinal Chemistry.
Export Options
About this article
Cite this article as:
Scior T., Medina-Franco L. J., Do Q.-T., Martinez-Mayorga K., Yunes Rojas A. J. and Bernard P., How to Recognize and Workaround Pitfalls in QSAR Studies: A Critical Review , Current Medicinal Chemistry 2009; 16 (32) . https://dx.doi.org/10.2174/092986709789578213
DOI https://dx.doi.org/10.2174/092986709789578213 |
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
-
Synthetic Pulmonary Surfactant Preparations: New Developments and Future Trends
Current Medicinal Chemistry Technological Innovations in Magnetic Resonance for Early Detection of Cardiovascular Diseases
Current Pharmaceutical Design Bradykinin B1 Receptor Antagonists as Novel Analgesics: A Retrospective of Selected Medicinal Chemistry Developments
Current Topics in Medicinal Chemistry Cyclopentane Sesquiterpenes from Fungi: Ocurrence-Bioactivity, Biosynthesis and Chemical Synthesis
Current Organic Chemistry Substrates, Inhibitors and Activators of P-glycoprotein: Candidates for Radiolabeling and Imaging Perspectives
Current Topics in Medicinal Chemistry Novel Tricyclic Indeno[5,6-b]furan-imidazole Hybrid Compounds: Design, Synthesis and Antitumor Activity
Letters in Drug Design & Discovery Soluble Epoxide Hydrolase: A Novel Target for the Treatment of Hypertension
Recent Patents on Cardiovascular Drug Discovery Synthesis and Dual D<sub>2</sub> and 5-HT<sub>1A</sub> Receptor Binding Affinities of 7-piperazinyl and 7-piperidinyl-3,4-dihydroquinazolin-2(1H)-ones
Medicinal Chemistry Estimating COVID-19 Cases Using Machine Learning Regression Algorithms
Recent Advances in Electrical & Electronic Engineering Survival Analysis Based on the Siddha Body Constitution of Asymptomatic SARS-CoV-2 Patients Under Integrative Management of Hydroxychloroquine (HCQ) and Kaba Sura Kudineer (KSK): A Retrospective Cross-sectional Case Series from Tirupati
Current Traditional Medicine COVID-19 and Diabetes: will Novel Drugs for Diabetes Help in COVID-19?
Current Molecular Pharmacology Functions of Fukutin, a Gene Responsible for Fukuyama Type Congenital Muscular Dystrophy, in Neuromuscular System and Other Somatic Organs
Central Nervous System Agents in Medicinal Chemistry COVID-19 and Inflammatory Markers
Current Vascular Pharmacology Reversine: A Synthetic Purine with a Dual Activity as a Cell Dedifferentiating Agent and a Selective Anticancer Drug
Current Medicinal Chemistry Antagonism by Bioactive Polyphenols Against Inflammation: A Systematic View
Inflammation & Allergy - Drug Targets (Discontinued) GluN2B/N-methyl-D-aspartate Receptor Antagonists: Advances in Design, Synthesis, and Pharmacological Evaluation Studies
CNS & Neurological Disorders - Drug Targets Bacterial RNA Polymerase Inhibitors: An Organized Overview of their Structure, Derivatives, Biological Activity and Current Clinical Development Status
Current Medicinal Chemistry Quantitative Structure-activity Relationship Study of Betulinic Acid Derivatives Against HIV using SMILES-based Descriptors
Current Computer-Aided Drug Design Asymmetric Synthesis of Trifluoromethylated Amines and Their Derivatives
Current Organic Synthesis Synthesis and Evaluation of Haloacetyl, α-Bromoacryloyl and Nitrooxyacetyl Benzo[b]furan and Benzo[b]thiophene Derivatives as Potent Antiproliferative Agents Against Leukemia L1210 and K562 Cells
Letters in Drug Design & Discovery