Abstract
Advances in high-throughput virtual screening using docking, predictive ADME methods and their integration with informatics and high-performance computing are reviewed. Docking approaches have led to the identification of novel active compounds. Predictive ADME methods have improved on selective test sets with broader training sets, though extensive validation is lacking.
Keywords: virtual screening, docking, predictive adme, informatics
Mini-Reviews in Medicinal Chemistry
Title: Integration of Virtual Screening into the Drug Discovery Process
Volume: 4 Issue: 10
Author(s): D. N. Chin, C. E. Chuaqui and J. Singh
Affiliation:
Keywords: virtual screening, docking, predictive adme, informatics
Abstract: Advances in high-throughput virtual screening using docking, predictive ADME methods and their integration with informatics and high-performance computing are reviewed. Docking approaches have led to the identification of novel active compounds. Predictive ADME methods have improved on selective test sets with broader training sets, though extensive validation is lacking.
Export Options
About this article
Cite this article as:
Chin N. D., Chuaqui E. C. and Singh J., Integration of Virtual Screening into the Drug Discovery Process, Mini-Reviews in Medicinal Chemistry 2004; 4 (10) . https://dx.doi.org/10.2174/1389557043403044
DOI https://dx.doi.org/10.2174/1389557043403044 |
Print ISSN 1389-5575 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5607 |
Call for Papers in Thematic Issues
Bioprospecting of Natural Products as Sources of New Multitarget Therapies
According to the Convention on Biological Diversity, bioprospecting is the exploration of biodiversity and indigenous knowledge to develop commercially valuable products for pharmaceutical and other applications. Bioprospecting involves searching for useful organic compounds in plants, fungi, marine organisms, and microorganisms. Natural products traditionally constituted the primary source of more than ...read more
Computational Frontiers in Medicinal Chemistry
The thematic issue "Computational Frontiers in Medicinal Chemistry" provides a robust platform for delving into state-of-the-art computational methodologies and technologies that significantly propel advancements in medicinal chemistry. This edition seeks to amalgamate top-tier reviews spotlighting the latest trends and breakthroughs in the fusion of computational approaches, including artificial intelligence (AI) ...read more
Mitochondria as a Therapeutic Target in Metabolic Disorders
Mitochondria are the primary site of adenosine triphosphate (ATP) production in mammalian cells. Moreover, these organelles are an important source of reactive oxygen and nitrogen species in virtually any nucleated cell type. The modulation of a myriad of cellular signaling pathways depends on the mitochondrial physiology. Mitochondrial dysfunction is observed ...read more
Natural Products and Dietary Supplements in Alleviation of Metabolic, Cardiovascular, and Neurological Disorders
Metabolic disorders like diabetes, obesity, inflammation, oxidative stress, cancer etc, cardiovascular disorders like angina, myocardial infarction, congestive heart failure etc as well as neurological disorders like Alzheimer?s, Parkinson?s, Epilepsy, Depression, etc are the global burden. They covered the major segment of the diseases and disorders from which the human community ...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
-
Blood Coagulation as an Intrinsic Pathway for Proinflammation: A Mini Review
Inflammation & Allergy - Drug Targets (Discontinued) Mycobacterium tuberculosis-Secreted Tyrosine Phosphatases as Targets Against Tuberculosis: Exploring Natural Sources in Searching for New Drugs
Current Pharmaceutical Design Diaryl Urea: A Privileged Structure in Anticancer Agents
Current Medicinal Chemistry Anticancer Peptides and Proteins: A Panoramic View
Protein & Peptide Letters Development of a Web-Enabled SVR-Based Machine Learning Platform and its Application on Modeling Transgene Expression Activity of Aminoglycoside-Derived Polycations
Combinatorial Chemistry & High Throughput Screening A Review on the Synthesis and Biological Studies of 2,4-Thiazolidinedione Derivatives
Mini-Reviews in Organic Chemistry A Systematic SAR Study of C10 Modified Paclitaxel Analogues Using a Combinatorial Approach
Combinatorial Chemistry & High Throughput Screening Recent Developments in Cholinesterases Inhibitors for Alzheimers Disease Treatment
Current Medicinal Chemistry Unravelling the Mechanistic Role of ACE2 and TMPRSS2 in Hypertension: A Risk Factor for COVID-19
Current Hypertension Reviews Assessment of Chemicals Applying Partial Order Ranking Techniques
Combinatorial Chemistry & High Throughput Screening Integrated Ligand Based Pharmacophore Model Derived from Diverse FAAH Covalent Ligand Classes
Current Computer-Aided Drug Design Virtual Screening of Potential Therapeutic Inhibitors Against Spike, Helicase, and Polymerase of SARS-CoV-2 (COVID-19)
Coronaviruses Industrial Chemicals and Acute Lung injury with a Focus on Exposure Scenarios
Current Respiratory Medicine Reviews Subject Index To Volume 6
Anti-Cancer Agents in Medicinal Chemistry Structure-Activity Relationship Insight of Naturally Occurring Bioactive Molecules and Their Derivatives Against Non-Small Cell Lung Cancer: A Comprehensive Review
Current Medicinal Chemistry History and Evolution of the Pharmacophore Concept in Computer-Aided Drug Design
Current Topics in Medicinal Chemistry Preface
Current Cancer Drug Targets Targeting Transcription Factor Binding to DNA by Competing with DNA Binders as an Approach for Controlling Gene Expression
Current Topics in Medicinal Chemistry Pharmaceutical and Biomedical Potential of PEGylated Dendrimers
Current Pharmaceutical Design Key Targets and Relevant Inhibitors for the Drug Discovery of Tuberculosis
Current Drug Targets