Abstract
The drug discovery process in general is a very resource intensive undertaking that has existed for a very long time. In the last two decades, performing molecular simulations that determine the level of interaction between a protein and ligand have been refined to the point where they are now an essential part of the drug discovery process. These simulations serve to reduce the time to discovery and improve the positive “hit” rates when screening for molecule with biological activity. As a result, the chemical search space is greatly reduced in silico, prior to any in vitro experiments that validate the results. Recently, there have been many advances in computer science technologies that have improved the virtual screening process. This paper will give a brief overview of the virtual screening process and then summarize the current state-of-the-art technologies applied to virtual screenings. Both biomedical researchers and computer scientists can use this review as a guide to the implementation requirements for computational resources of virtual screening.
Keywords: Drug discovery, virtual screening, grid computing, cloud computing, parallel processing, virtualization, map reduce.
Current Pharmaceutical Design
Title:Virtual Screening Techniques and Current Computational Infrastructures
Volume: 22 Issue: 23
Author(s): Jason H. Haga, Kohei Ichikawa and Susumu Date
Affiliation:
Keywords: Drug discovery, virtual screening, grid computing, cloud computing, parallel processing, virtualization, map reduce.
Abstract: The drug discovery process in general is a very resource intensive undertaking that has existed for a very long time. In the last two decades, performing molecular simulations that determine the level of interaction between a protein and ligand have been refined to the point where they are now an essential part of the drug discovery process. These simulations serve to reduce the time to discovery and improve the positive “hit” rates when screening for molecule with biological activity. As a result, the chemical search space is greatly reduced in silico, prior to any in vitro experiments that validate the results. Recently, there have been many advances in computer science technologies that have improved the virtual screening process. This paper will give a brief overview of the virtual screening process and then summarize the current state-of-the-art technologies applied to virtual screenings. Both biomedical researchers and computer scientists can use this review as a guide to the implementation requirements for computational resources of virtual screening.
Export Options
About this article
Cite this article as:
H. Haga Jason, Ichikawa Kohei and Date Susumu, Virtual Screening Techniques and Current Computational Infrastructures, Current Pharmaceutical Design 2016; 22 (23) . https://dx.doi.org/10.2174/1381612822666160414142530
DOI https://dx.doi.org/10.2174/1381612822666160414142530 |
Print ISSN 1381-6128 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4286 |
- 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
-
Experimental and Clinical Studies on Rifacinna® - The New Effective Antituberculous Drug (Review)
Recent Patents on Anti-Infective Drug Discovery Therapeutic Vaccines Explored in Patients with Non-Small Cell Lung Cancer
Anti-Cancer Agents in Medicinal Chemistry Sepsis: Links between Pathogen Sensing and Organ Damage
Current Pharmaceutical Design Editorial [Hot Topic:Nicotinamide Adenine Dinucleotide Biology and Disease(Executive Editor: W. Todd Penberthy)]
Current Pharmaceutical Design Cost-Effectiveness of Antiretroviral Therapy for Prevention
Current HIV Research Tolerance Induction by Gene Transfer to Lymphocytes
Current Gene Therapy Microbial Cold Shock Proteins: Overview of their Function and Mechanism of Action
Protein & Peptide Letters Withdrawal Notice: EnzyPha, an Engineered Helper Phage Developed to Overcome Most of the Limitations Regarding Filamentous Phage Titration and ELISA Tests
Protein & Peptide Letters Pharmacological Targeting of the Inflamed Intestinal Barrier
Current Pharmaceutical Design The Human Trypanolytic Factor: A Drug Shaped Naturally
Infectious Disorders - Drug Targets Amyloidosis and Auto-Inflammatory Syndromes
Current Drug Targets - Inflammation & Allergy Identification and in silico Characterization of Semenogelin II Protein in Semen- A Marker for Diagnosis of male Infertility
Current Proteomics An Evidence-Based Review of Medicinal Plants in the Overall Management of Chronic Fatigue
Current Psychiatry Research and Reviews Burden of Bronchiectasis in Indigenous Peoples - How Can it be Improved?
Current Pediatric Reviews Growing Burden of Diabetes in Sub- Saharan Africa: Contribution of Pesticides ?
Current Diabetes Reviews Edible Transgenic Plant Vaccines for Different Diseases
Current Pharmaceutical Biotechnology Recent Advances in Antifungal Agents
Mini-Reviews in Medicinal Chemistry Synthesis of 1H-1,2,3-triazoles and Study of their Antifungal and Cytotoxicity Activities
Medicinal Chemistry Mechanisms of Neutrophil-mediated Disease: Innovative Therapeutic Interventions
Current Pharmaceutical Design DNA Vaccination in Oncology: Current Status, Opportunities and Perspectives
Current Clinical Pharmacology