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 |
Call for Papers in Thematic Issues
"Tuberculosis Prevention, Diagnosis and Drug Discovery"
The Nobel Prize-winning discoveries of Mycobacterium tuberculosis and streptomycin have enabled an appropriate diagnosis and an effective treatment of tuberculosis (TB). Since then, many newer diagnosis methods and drugs have been saving millions of lives. Despite advances in the past, TB is still a leading cause of infectious disease mortality ...read more
Current Pharmaceutical challenges in the treatment and diagnosis of neurological dysfunctions
Neurological dysfunctions (MND, ALS, MS, PD, AD, HD, ALS, Autism, OCD etc..) present significant challenges in both diagnosis and treatment, often necessitating innovative approaches and therapeutic interventions. This thematic issue aims to explore the current pharmaceutical landscape surrounding neurological disorders, shedding light on the challenges faced by researchers, clinicians, and ...read more
Emerging and re-emerging diseases
Faced with a possible endemic situation of COVID-19, the world has experienced two important phenomena, the emergence of new infectious diseases and/or the resurgence of previously eradicated infectious diseases. Furthermore, the geographic distribution of such diseases has also undergone changes. This context, in turn, may have a strong relationship with ...read more
Melanoma and Non-Melanoma Skin Cancer Treatment: Standard of Care and Recent Advances
In this thematic issue, we aim to provide a standard of care of the diagnosis and treatment of melanoma and non-melanoma skin cancer. The editor will invite authors from different countries who will write review articles of melanoma and non-melanoma skin cancers. The Diagnosis, Staging, Surgical Treatment, Non-Surgical Treatment all ...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
-
Biochips for Detection of DNA Mutations
Current Analytical Chemistry Mesenchymal Stem Cells: A New Generation of Therapeutic Agents as Vehicles in Gene Therapy
Current Gene Therapy Graphical Abstracts
Letters in Drug Design & Discovery Immunophenotype of Vitamin D Receptor Polymorphism Associated to Risk of HIV-1 Infection and Rate of Disease Progression
Current HIV Research Development of Specific Radiopharmaceuticals for Infection Imaging by Targeting Infectious Micro-organisms
Current Pharmaceutical Design Management of Tuberculosis in Children and New Treatment Options
Infectious Disorders - Drug Targets Supplementation, Optimal Status, and Analytical Determination of Vitamin D: Where are we Standing in 2012?
Anti-Cancer Agents in Medicinal Chemistry Multiplex PCR is a Rapid, Simple and Cheap Method for Direct Diagnosis of M. tuberculosis from Sputum Samples
Infectious Disorders - Drug Targets Functional Consequences of Immune Cell Adhesion to Endothelial Cells
Current Pharmaceutical Design QSAR Multi-Target in Drug Discovery: A Review
Current Computer-Aided Drug Design Meet Our Editorial Board Member
Drug Delivery Letters Structural Bioinformatic Approaches to the Discovery of New Antimycobacterial Drugs
Current Pharmaceutical Design Therapeutic Vaccines Explored in Patients with Non-Small Cell Lung Cancer
Anti-Cancer Agents in Medicinal Chemistry Patent Selections:
Recent Patents on Anti-Infective Drug Discovery Crystallization of Cytochromes P450 and Substrate-Enzyme Interactions
Current Topics in Medicinal Chemistry Quinolones in the Search for New Anticancer Agents
Current Pharmaceutical Design Computational Studies of Molecular Targets Regarding the Adverse Effects of Isoniazid Drug for Tuberculosis
Current Pharmacogenomics and Personalized Medicine Drug Susceptibility Testing of <i>Mycobacterium Simiae</i>: An Emerging Pathogen in Iran
Infectious Disorders - Drug Targets Nine Medico-Legal Pitfalls in Inflammatory Bowel Disease in the United States
Current Drug Targets Asthma and High Altitude: Is It Safe to Be and Work?
Current Respiratory Medicine Reviews