Abstract
The existing chemical data such as those created by high throughput screening (HTS), structure-activity relationship (SAR) studies are converted into information as a result of storage and registration. Accessibility, manipulation, and data mining of such information make up the knowledge for drug development. Cheminformatics, exploiting the combination of chemical structural knowledge, biological screening, and data mining approaches is used to guide drug discovery and development and would assist by integrating complex series of rational selection of designed compounds with drug-like properties, building smarter focused libraries. This paper presents cheminformatics approaches and tools for designing and data mining of chemical databases and information. Many examples of success in lead identification and optimization in the area of anti-infective therapy have been discussed.
Keywords: Cheminformatics, database, descriptor modeling, anti-infective agent discovery
Mini-Reviews in Medicinal Chemistry
Title: Cheminformatics in Anti-Infective Agents Discovery
Volume: 7 Issue: 2
Author(s): S. Sardari and M. Dezfulian
Affiliation:
Keywords: Cheminformatics, database, descriptor modeling, anti-infective agent discovery
Abstract: The existing chemical data such as those created by high throughput screening (HTS), structure-activity relationship (SAR) studies are converted into information as a result of storage and registration. Accessibility, manipulation, and data mining of such information make up the knowledge for drug development. Cheminformatics, exploiting the combination of chemical structural knowledge, biological screening, and data mining approaches is used to guide drug discovery and development and would assist by integrating complex series of rational selection of designed compounds with drug-like properties, building smarter focused libraries. This paper presents cheminformatics approaches and tools for designing and data mining of chemical databases and information. Many examples of success in lead identification and optimization in the area of anti-infective therapy have been discussed.
Export Options
About this article
Cite this article as:
Sardari S. and Dezfulian M., Cheminformatics in Anti-Infective Agents Discovery, Mini-Reviews in Medicinal Chemistry 2007; 7 (2) . https://dx.doi.org/10.2174/138955707779802633
DOI https://dx.doi.org/10.2174/138955707779802633 |
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
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
Natural Products in Drug Discovery
Natural products have always been one of the important ways of drug discovery due to their novel skeleton and diverse functional group characteristics. According to statistics, between 1981 and 2019, the FDA approved a total of 1,394 small molecule drugs for marketing, of which 930 marketed drugs originated from the ...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
-
Bridging Innate Immunity and Myocardial Ischemia/Reperfusion Injury: The Search for Therapeutic Targets
Current Pharmaceutical Design Neuropeptides and Other Chemical Mediators, and the Role of Anti-inflammatory Drugs in Primary Headaches
Anti-Inflammatory & Anti-Allergy Agents in Medicinal Chemistry New Aspects of Cyclosporin A Mode of Action: from Gene Silencing to Gene Up-Regulation
Mini-Reviews in Medicinal Chemistry Design and Development of a Novel Supportive Care Product for the Treatment of Sialorrhea in Parkinson’s Disease
Current Topics in Medicinal Chemistry Epidemiology and Etiology of Alzheimer’s disease: From Genetic to Non- Genetic Factors
Current Alzheimer Research Liver Growth Factor as a Tissue Regenerating Factor in Neurodegenerative Diseases
Recent Patents on CNS Drug Discovery (Discontinued) Microwave-Assisted Synthesis of Benzo-fused Seven-membered Azaheterocycles
Mini-Reviews in Organic Chemistry Perspective in Medicinal Chemistry
Current Topics in Medicinal Chemistry Preventive and Protective Roles of Dietary Nrf2 Activators Against Central Nervous System Diseases
CNS & Neurological Disorders - Drug Targets IFN-γ and TNF-α Gene Polymorphisms in Multiple Sclerosis Patients in Northwest Iran
Endocrine, Metabolic & Immune Disorders - Drug Targets A Dialogue about Protein Crystallization and Phase Diagrams
Protein & Peptide Letters Alpha-Secretase As a Therapeutic Target
Current Alzheimer Research Prediction of Drug-Drug Interactions Related to Inhibition or Induction of Drug-Metabolizing Enzymes
Current Topics in Medicinal Chemistry Ultrasound Contrast Agents: Updated Data on Safety Profile
Current Pharmaceutical Design The Failure of Immunomodulation Therapy in Heart Failure: Does the Statins “Paradigm” Prove the Rule?
Current Vascular Pharmacology Comparative Genomics for the Investigation of Autoimmune Diseases
Current Pharmaceutical Design Pharmacokinetic Evaluation of Callistemon viminalis Derived Natural Compounds as Targeted Inhibitors Against δ -Opioid Receptor and Farnesyl Transferase
Letters in Drug Design & Discovery Clonal Expansion of Mitochondrial DNA Deletions and the Progression of Multiple Sclerosis
CNS & Neurological Disorders - Drug Targets Adult Stem Cells and Mammalian Epimorphic Regeneration-Insights from Studying Annual Renewal of Deer Antlers
Current Stem Cell Research & Therapy Brain Excitatory/Inhibitory Circuits Cross-Talking with Chromogranin A During Hypertensive and Hibernating States
Current Medicinal Chemistry