Abstract
This study presents the first QSAR model for Galectin-3 glycomimetic inhibitors based on docked structures to the carbohydrate recognition domain (CRD). Quantitative numerical methods such as PLS (Partial Least Squares) and ANN (Artificial Neural Networks) have been used and compared on QSAR models to establish correlations between molecular properties and binding affinity values (Kd). Training and validation of QSAR predictive models was performed on a master dataset consisting of 136 compounds. The molecular structures and binding affinities (Kd) (136 compounds) were obtained from the literature. To address the issue of dimensionality reduction, molecular descriptors were selected with PLS contingency approach, ANN, PCA (Principal Component Analysis) and GA (Genetic Algorithms) for the best predictive Galectin-3 binding affinity (Kd). Final sets comprising 56, 31 and 35 descriptors were obtained with PLS, PCA and ANN, respectively. The objective of this prototype QSAR model is to serve as a first guideline for the design of novel and potent Gal-3 selective inhibitors with emphasis on modification at both C-3 and at O-3 positions [1].
Keywords: Galectin-3, 3D-QSAR, glycomimetics, Neural-Network
Medicinal Chemistry
Title: A First QSAR Model for Galectin-3 Glycomimetic Inhibitors Based on 3D Docked Structures
Volume: 2 Issue: 5
Author(s): Suzanne Sirois, Denis Giguere and Rene Roy
Affiliation:
Keywords: Galectin-3, 3D-QSAR, glycomimetics, Neural-Network
Abstract: This study presents the first QSAR model for Galectin-3 glycomimetic inhibitors based on docked structures to the carbohydrate recognition domain (CRD). Quantitative numerical methods such as PLS (Partial Least Squares) and ANN (Artificial Neural Networks) have been used and compared on QSAR models to establish correlations between molecular properties and binding affinity values (Kd). Training and validation of QSAR predictive models was performed on a master dataset consisting of 136 compounds. The molecular structures and binding affinities (Kd) (136 compounds) were obtained from the literature. To address the issue of dimensionality reduction, molecular descriptors were selected with PLS contingency approach, ANN, PCA (Principal Component Analysis) and GA (Genetic Algorithms) for the best predictive Galectin-3 binding affinity (Kd). Final sets comprising 56, 31 and 35 descriptors were obtained with PLS, PCA and ANN, respectively. The objective of this prototype QSAR model is to serve as a first guideline for the design of novel and potent Gal-3 selective inhibitors with emphasis on modification at both C-3 and at O-3 positions [1].
Export Options
About this article
Cite this article as:
Sirois Suzanne, Giguere Denis and Roy Rene, A First QSAR Model for Galectin-3 Glycomimetic Inhibitors Based on 3D Docked Structures, Medicinal Chemistry 2006; 2 (5) . https://dx.doi.org/10.2174/157340606778250252
DOI https://dx.doi.org/10.2174/157340606778250252 |
Print ISSN 1573-4064 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6638 |
Call for Papers in Thematic Issues
Carbohydrates in Computational and Medicinal Chemistry
Carbohydrates are the most essential organic molecules and are involved in the maintenance of various physiological and metabolic processes in living organisms. Carbohydrate-based compounds have come to the attention of researchers because of their significant contributions to biological functions, such as cell development and cell proliferation, connections between several cells, ...read more
Recent Advances in the Medicinal Chemistry of Cancer
Scope of the Thematic Issue: Correlation between structure and function is one of the important aspects of the success of anti-cancer compounds associated with their structure-activity interactions, physiology, biochemical, molecular, and genetic processes. Overcoming these obstacles is key to obtaining further insights into developments in rational drug design, bioorganic chemistry, ...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
-
Synthesis, Molecular Docking and Biological Evaluation of Novel Flavone Derivatives as Potential Anticancer Agents Targeting Akt
Medicinal Chemistry The Phage Display Technique: Advantages and Recent Patents
Recent Patents on DNA & Gene Sequences Multiscale Imaging of Nanoparticle Drug Delivery
Current Drug Targets MiRNA-103b Downregulates ITGB3 and Mediates Apoptosis in Ex Vivo Stored Human Platelets
MicroRNA Targeting the Microglial Signaling Pathways: New Insights in the Modulation of Neuropathic Pain
Current Medicinal Chemistry Towards Tyrosine Metabolism in Esophageal Squamous Cell Carcinoma
Combinatorial Chemistry & High Throughput Screening Synthesis and Biological Activity of Some Nucleoside Analogs of 3-Cyanopyridin-2- one
Current Organic Synthesis Synthesis, in Vitro and in Vivo Anticancer Activity of Hybrids of 3- Hydroxy-indolin-2-one and 2,3-Dihydroquinolin-4(1H)-one
Letters in Drug Design & Discovery Simultaneous Modeling of Antimycobacterial Activities and ADMET Profiles: A Chemoinformatic Approach to Medicinal Chemistry
Current Topics in Medicinal Chemistry Synthesis of Phosphorus, Arsenic and Antimony Ylides Containing the 1,3- Dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione Fragments
Letters in Organic Chemistry Modulation of Cytokine Network in the Comorbidity of Schizophrenia and Tuberculosis
Current Topics in Medicinal Chemistry Multitargeted Molecular Docking Study of Natural-Derived Alkaloids on Breast Cancer Pathway Components
Current Computer-Aided Drug Design Using Feature Selection Technique for Drug-Target Interaction Networks Prediction
Current Medicinal Chemistry Withdrawal Notice: Role of Zinc Oxide Nanoparticles Synthesized by Fenugreek Seeds Extract as Anticancer Agent: In Vitro and In Vivo Studies
Anti-Cancer Agents in Medicinal Chemistry Polymeric Nanomicelles of Soluplus® as a Strategy for Enhancing the Solubility, Bioavailability and Efficacy of Poorly Soluble Active Compounds
Current Nanomedicine Microwave-Assisted Solvent-Free Synthesis of N-alkyl Benzotriazole Derivatives: Antimicrobial Studies
Letters in Drug Design & Discovery Chemopreventive Effects of Conjugated Linolenic Acids (CLN) Occurring in Plant Seed Oils
Current Nutrition & Food Science Overexpression and Characterization of the C-Terminal Domain of Human SIVA1: A Proapoptotic Factor and Cytoskeleton Binding Protein
Protein & Peptide Letters A 13-Immune Gene Set Signature for Prediction of Colon Cancer Prognosis
Combinatorial Chemistry & High Throughput Screening Efficient Loading and Controlled Release of Benzophenone-3 Entrapped into Self-Assembling Nanogels
Current Nanoscience