Abstract
The power of cloud computing and distributed computing has been harnessed to handle vast and heterogeneous data required to be processed in any virtual screening protocol. A cloud computing platorm ChemInfoCloud was built and integrated with several chemoinformatics and bioinformatics tools. The robust engine performs the core chemoinformatics tasks of lead generation, lead optimisation and property prediction in a fast and efficient manner. It has also been provided with some of the bioinformatics functionalities including sequence alignment, active site pose prediction and protein ligand docking. Text mining, NMR chemical shift (1H, 13C) prediction and reaction fingerprint generation modules for efficient lead discovery are also implemented in this platform. We have developed an integrated problem solving cloud environment for virtual screening studies that also provides workflow management, better usability and interaction with end users using container based virtualization, OpenVz.
Keywords: Chemoinformatics, cloud computing, machine learning, molecular docking, OpenVz, sequence alignment, spectra prediction, text mining, virtual screening.
Combinatorial Chemistry & High Throughput Screening
Title:Design and Development of ChemInfoCloud: An Integrated Cloud Enabled Platform for Virtual Screening
Volume: 18 Issue: 6
Author(s): Muthukumarasamy Karthikeyan, Deepak Pandit, Arvind Bhavasar and Renu Vyas
Affiliation:
Keywords: Chemoinformatics, cloud computing, machine learning, molecular docking, OpenVz, sequence alignment, spectra prediction, text mining, virtual screening.
Abstract: The power of cloud computing and distributed computing has been harnessed to handle vast and heterogeneous data required to be processed in any virtual screening protocol. A cloud computing platorm ChemInfoCloud was built and integrated with several chemoinformatics and bioinformatics tools. The robust engine performs the core chemoinformatics tasks of lead generation, lead optimisation and property prediction in a fast and efficient manner. It has also been provided with some of the bioinformatics functionalities including sequence alignment, active site pose prediction and protein ligand docking. Text mining, NMR chemical shift (1H, 13C) prediction and reaction fingerprint generation modules for efficient lead discovery are also implemented in this platform. We have developed an integrated problem solving cloud environment for virtual screening studies that also provides workflow management, better usability and interaction with end users using container based virtualization, OpenVz.
Export Options
About this article
Cite this article as:
Karthikeyan Muthukumarasamy, Pandit Deepak, Bhavasar Arvind and Vyas Renu, Design and Development of ChemInfoCloud: An Integrated Cloud Enabled Platform for Virtual Screening, Combinatorial Chemistry & High Throughput Screening 2015; 18 (6) . https://dx.doi.org/10.2174/1386207318666150703113656
DOI https://dx.doi.org/10.2174/1386207318666150703113656 |
Print ISSN 1386-2073 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5402 |
- 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
-
Editorial [Hot Topic: Plants as Sources of Therapeutic Proteins (Executive Editor: Schuyler S. Korban)]
Current Pharmaceutical Design The Reno-Protective Effect of the Dual Blockade of the Renin Angiotensin System (RAS)
Current Pharmaceutical Design Serum Uric Acid and Risk of Coronary Heart Disease
Current Pharmaceutical Design Effects of Quercetin against Mycotoxin Induced Cytotoxicity: A Mini- Review
Current Nutrition & Food Science Pharmacokinetics and Acute Toxicity of a Histone Deacetylase Inhibitor, Scriptaid, and its Neuroprotective Effects in Mice After Intracranial Hemorrhage
CNS & Neurological Disorders - Drug Targets Role of 1,4-Benzothiazine Derivatives in Medicinal Chemistry
Mini-Reviews in Medicinal Chemistry Structural and Molecular Tear Film Changes in Glaucoma
Current Medicinal Chemistry Anti-Diabetic
Current Bioactive Compounds Severe Hyponatremia and Other Electrolyte Disturbances Associated with Indapamide
Current Drug Safety Uteroplacental Circulation and Fetal Vascular Function and Development
Current Vascular Pharmacology Mast Cells and Basophils: Trojan Horses of Conventional Lin- Stem/Progenitor Cell Isolates
Current Pharmaceutical Design Connexins, Diabetes and the Metabolic Syndrome
Current Protein & Peptide Science Renin-Angiotensin System Inhibitors as Therapeutic Alternatives in the Treatment of Chronic Liver Diseases
Current Medicinal Chemistry Downstream Processing of Bioactive Compounds from Milk and Whey
Current Biochemical Engineering (Discontinued) Low-Dose Aspirin-Associated Upper and Mid Gastrointestinal Tract Damage and Gene Polymorphism
Current Pharmaceutical Design Tissue Factor Modulation by Angiotensin II: A Clue to a Better Understanding of the Cardiovascular Effects of Renin-Angiotensin System Blockade?
Endocrine, Metabolic & Immune Disorders - Drug Targets Simvastatin and Other HMG-CoA Reductase Inhibitors on Brain Cholesterol Levels in Alzheimers Disease
Current Alzheimer Research Patent Selections
Recent Patents on Cardiovascular Drug Discovery Indications, Implications and Applications of Renal Denervation. Have we Discovered Something new?
Current Hypertension Reviews Smad3-Mediated Signals Showing Similarities and Differences Between Epithelial and Mesenchymal Cells in Human Chronic Liver Diseases
Current Enzyme Inhibition