Abstract
Quantitative structure-activity relationships (QSAR) have played an important role in the design of pharmaceuticals and agrochemicals. All QSAR techniques assume that all the compounds used in analyses bind to the same site of the same biological target. However, each method differs in how it describes structural properties of compounds and how it finds the quantitative relationships between the properties and activities. The Hansch-Fujita approach, the so-called classical QSAR, is a representative of QSAR methods. Despite the usefulness, classical QSAR techniques cannot be applied to all datasets due to the lack of availability of physicochemical parameters of the whole molecule or its substituents and often it is difficult to estimate those values. In addition, molecular properties based on the three dimensional (3D) structure of compounds may be useful in describing the ligand-receptor interactions. Recently, a variety of ligand-based 3D-QSAR methods such as Comparative Molecular Field Analysis (CoMFA) have been developed and widely used in medicinal chemistry. This review describes different 3D-QSAR techniques and indicates their advantages and disadvantages. Several studies about 3D-QSAR of ADME-toxicity and perspective of 3D-QSAR are also described in this review.
Current Topics in Medicinal Chemistry
Title: Current State and Perspectives of 3D-QSAR
Volume: 2 Issue: 12
Author(s): Miki Akamatsu
Affiliation:
Keywords: 3D-QSAR, GRID, CoMSIA, CoMFA, SOMFA
Abstract: Quantitative structure-activity relationships (QSAR) have played an important role in the design of pharmaceuticals and agrochemicals. All QSAR techniques assume that all the compounds used in analyses bind to the same site of the same biological target. However, each method differs in how it describes structural properties of compounds and how it finds the quantitative relationships between the properties and activities. The Hansch-Fujita approach, the so-called classical QSAR, is a representative of QSAR methods. Despite the usefulness, classical QSAR techniques cannot be applied to all datasets due to the lack of availability of physicochemical parameters of the whole molecule or its substituents and often it is difficult to estimate those values. In addition, molecular properties based on the three dimensional (3D) structure of compounds may be useful in describing the ligand-receptor interactions. Recently, a variety of ligand-based 3D-QSAR methods such as Comparative Molecular Field Analysis (CoMFA) have been developed and widely used in medicinal chemistry. This review describes different 3D-QSAR techniques and indicates their advantages and disadvantages. Several studies about 3D-QSAR of ADME-toxicity and perspective of 3D-QSAR are also described in this review.
Export Options
About this article
Cite this article as:
Akamatsu Miki, Current State and Perspectives of 3D-QSAR, Current Topics in Medicinal Chemistry 2002; 2 (12) . https://dx.doi.org/10.2174/1568026023392887
DOI https://dx.doi.org/10.2174/1568026023392887 |
Print ISSN 1568-0266 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4294 |
Call for Papers in Thematic Issues
AlphaFold in Medicinal Chemistry: Opportunities and Challenges
AlphaFold, a groundbreaking AI tool for protein structure prediction, is revolutionizing drug discovery. Its near-atomic accuracy unlocks new avenues for designing targeted drugs and performing efficient virtual screening. However, AlphaFold's static predictions lack the dynamic nature of proteins, crucial for understanding drug action. This is especially true for multi-domain proteins, ...read more
Artificial intelligence for Natural Products Discovery and Development
Our approach involves using computational methods to predict the potential therapeutic benefits of natural products by considering factors such as drug structure, targets, and interactions. We also employ multitarget analysis to understand the role of drug targets in disease pathways. We advocate for the use of artificial intelligence in predicting ...read more
Chemistry Based on Natural Products for Therapeutic Purposes
The development of new pharmaceuticals for a wide range of medical conditions has long relied on the identification of promising natural products (NPs). There are over sixty percent of cancer, infectious illness, and CNS disease medications that include an NP pharmacophore, according to the Food and Drug Administration. Since NP ...read more
Current Trends in Drug Discovery Based on Artificial Intelligence and Computer-Aided Drug Design
Drug development discovery has faced several challenges over the years. In fact, the evolution of classical approaches to modern methods using computational methods, or Computer-Aided Drug Design (CADD), has shown promising and essential results in any drug discovery campaign. Among these methods, molecular docking is one of the most notable ...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
-
In-Silico Analysis of Chromone Containing Sulfonamide Derivatives as Human Carbonic Anhydrase Inhibitors
Medicinal Chemistry Diverse Models for the Prediction of Dual mTOR and PI3Kα Inhibitory Activities of Substituted 4-morpholinopyrrolopyrimidines
Letters in Drug Design & Discovery Substrates, Inhibitors and Activators of P-glycoprotein: Candidates for Radiolabeling and Imaging Perspectives
Current Topics in Medicinal Chemistry Green Tea Extract-Patents and Diversity of Uses
Recent Patents on Food, Nutrition & Agriculture PI3K-Akt Signaling and Viral Infection
Recent Patents on Biotechnology Lipase-Catalyzed Dynamic Combinatorial Resolution and the Synthesis of Heteroaromatic Cyanohydrin Ester Enantiomers
Current Organic Chemistry The TP53 Gene and COVID-19 Virus: A Correlation Analysis
Current Pharmacogenomics and Personalized Medicine Medicinal Chemistry of Indolylglyoxylamide GABAA/BzR High Affinity Ligands: Identification of Novel Anxiolytic/Non Sedative Agents
Current Topics in Medicinal Chemistry New Anti-Thrombotic Drugs for Stroke Prevention
Current Vascular Pharmacology Competition Between Tumor and Mononuclear Phagocyte System Causing the Low Tumor Distribution of Nanoparticles and Strategies to Improve Tumor Accumulation
Current Drug Delivery Solution Stability - Plasma, Gastrointestinal, Bioassay
Current Drug Metabolism Current & Future Therapies of Erectile Dysfunction in Neurological Disorders
Recent Patents on CNS Drug Discovery (Discontinued) Bioinformatics Research on the SARS Coronavirus (SARS_CoV) in China
Current Pharmaceutical Design Molecular Elucidation and Therapeutic Targeting for Combating COVID-19: Current Scenario and Future Prospective
Current Molecular Medicine Recent Advances in Protein Tyrosine Phosphatase 1B Targeted Drug Discovery for Type II Diabetes and Obesity
Current Drug Targets A Recombinant Humanized Anti-IgE Monoclonal Antibody (Omalizumab) in the Therapy of Moderate-to-Severe Allergic Asthma
Recent Patents on Inflammation & Allergy Drug Discovery Targeting COVID-19 in Parkinson’s Patients: Drugs Repurposed
Current Medicinal Chemistry Carbazole Scaffold in Medicinal Chemistry and Natural Products: A Review from 2010-2015
Current Topics in Medicinal Chemistry Substituted Benzimidazole Derivatives as Angiotensin II -AT1 Receptor Antagonist: A Review
Mini-Reviews in Medicinal Chemistry Assessing Drugs for their Cardio-Toxicity
Letters in Drug Design & Discovery