Abstract
Computer-aided drug discovery (CADD) tools have provided an effective way in the drug discovery pipeline for expediting of this long process and economizing the cost of research and development. Due to the dramatic increase in the availability of human proteins as drug targets and small molecule information due to the advances in bioinformatics, cheminformatics, genomics, proteomics, and structural information, the applicability of in silico drug discovery has been extended. Computational approaches have been used at almost all stages in the drug discovery pipeline including target identification and validation, lead discovery and optimization, and pharmacokinetic and toxicity profiles prediction. As each area covers a variety of computational methods, it is unmanageable to assess comprehensively all areas of CADD applications or every aspect of an area in one review article. However, in this article, we tried to present an overview of computational methods used in almost all the areas concerned with drug design and highlight some of the recent successes.
Keywords: Target identification, Lead discovery and optimization, Virtual screening, Virtual docking, QSAR, Pharmacophore mapping, In silico ADMET/PBPK prediction.
Graphical Abstract
Current Topics in Medicinal Chemistry
Title:Combating Diseases with Computational Strategies Used for Drug Design and Discovery
Volume: 18 Issue: 32
Author(s): Farahnaz R. Makhouri and Jahan B. Ghasemi*
Affiliation:
- Analytical Chemistry Department, Faculty of Chemistry, School of Sciences, University of Tehran, Tehran,Iran
Keywords: Target identification, Lead discovery and optimization, Virtual screening, Virtual docking, QSAR, Pharmacophore mapping, In silico ADMET/PBPK prediction.
Abstract: Computer-aided drug discovery (CADD) tools have provided an effective way in the drug discovery pipeline for expediting of this long process and economizing the cost of research and development. Due to the dramatic increase in the availability of human proteins as drug targets and small molecule information due to the advances in bioinformatics, cheminformatics, genomics, proteomics, and structural information, the applicability of in silico drug discovery has been extended. Computational approaches have been used at almost all stages in the drug discovery pipeline including target identification and validation, lead discovery and optimization, and pharmacokinetic and toxicity profiles prediction. As each area covers a variety of computational methods, it is unmanageable to assess comprehensively all areas of CADD applications or every aspect of an area in one review article. However, in this article, we tried to present an overview of computational methods used in almost all the areas concerned with drug design and highlight some of the recent successes.
Export Options
About this article
Cite this article as:
Makhouri R. Farahnaz and Ghasemi B. Jahan *, Combating Diseases with Computational Strategies Used for Drug Design and Discovery, Current Topics in Medicinal Chemistry 2018; 18 (32) . https://dx.doi.org/10.2174/1568026619666190121125106
DOI https://dx.doi.org/10.2174/1568026619666190121125106 |
Print ISSN 1568-0266 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4294 |
Call for Papers in Thematic Issues
Medicinal Chemistry Advancement in Life-Threatening Diseases
The current issue will highlight concise reports that specify ground-breaking insights, including the novel discovery of drug targets and their action mechanism or drugs of novel classes. These are projected to encourage medicinal chemistry future efforts to address the most challenging medical needs. The current issue highlights further efforts to ...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
-
The Large Conductance Calcium- and Voltage-activated Potassium Channel (BK) and Epilepsy
CNS & Neurological Disorders - Drug Targets Hepatocyte Growth Factor (HGF): Neurotrophic Functions and Therapeutic Implications for Neuronal Injury/Diseases
Current Signal Transduction Therapy The New Drugs and the Strategies to Manage Epilepsy
Current Pharmaceutical Design Studies on Target Genes of General Anesthetics
Current Drug Targets Nanoparticles Based on Plasma Proteins for Drug Delivery Applications
Current Pharmaceutical Design Pharmacology of Recombinant Low-Voltage Activated Calcium Channels
Current Drug Targets - CNS & Neurological Disorders Regulation of Medical Devices and their Clinical Trials Studies in the USA: An Update
Recent Innovations in Chemical Engineering The Canadian Biomarker Integration Network in Depression (CAN-BIND): Advances in Response Prediction
Current Pharmaceutical Design Nanotechnology Driven Approaches for the Management of Parkinson’s Disease: Current Status and Future Perspectives
Current Drug Metabolism The Role of ABC and SLC Transporters in the Pharmacokinetics of Dietary and Herbal Phytochemicals and their Interactions with Xenobiotics
Current Drug Metabolism Transglutaminases - Possible Drug Targets in Human Diseases
Current Drug Targets - CNS & Neurological Disorders Voltage-Gated Sodium Channel Blockers; Target Validation and Therapeutic Potential
Current Topics in Medicinal Chemistry Potential Impurities of the Anti-epileptic Drug, Clobazam: Synthesis and Characterization
Letters in Organic Chemistry A Synopsis of Nano-Technological Approaches Toward Anti-Epilepsy Therapy: Present and Future Research Implications
Current Drug Metabolism Cancer Diagnosis and Treatment Guidance: Role of MRI and MRI Probes in the Era of Molecular Imaging
Current Pharmaceutical Biotechnology Microtubules (tau) as an Emerging Therapeutic Target: NAP (Davunetide)
Current Pharmaceutical Design Antiviral Medication in Sexually Transmitted Diseases. Part III: Hepatitis B, Hepatitis C
Mini-Reviews in Medicinal Chemistry New Therapeutic Strategies in Perinatal Stroke
Current Drug Targets - CNS & Neurological Disorders Propofol: Therapeutic Indications and Side-Effects
Current Pharmaceutical Design 5-HT7 Receptors
Current Drug Targets - CNS & Neurological Disorders