Abstract
Technological advances in high-throughput screening methods, combinatorial chemistry and the design of virtual libraries have evolved in the pursuit of challenging drug targets. Over the last two decades a vast amount of data has been generated within these fields and as a consequence data mining methods have been developed to extract key pieces of information from these large data pools. Much of this data is now available in the public domain. This has been helpful in the arena of drug discovery for both academic groups and for small to medium sized enterprises which previously would not have had access to such data resources. Commercial data mining software is sometimes prohibitively expensive and the alternate open source data mining software is gaining momentum in both academia and in industrial applications as the costs of research and development continue to rise. KNIME, the Konstanz Information Miner, has emerged as a leader in open source data mining tools. KNIME provides an integrated solution for the data mining requirements across the drug discovery pipeline through a visual assembly of data workflows drawing from an extensive repository of tools. This review will examine KNIME as an open source data mining tool and its applications in drug discovery.
Keywords: Bioinformatics, cheminformatics, computational chemistry, data mining, drug discovery, KNIME.
Current Topics in Medicinal Chemistry
Title:Drug Discovery Applications for KNIME: An Open Source Data Mining Platform
Volume: 12 Issue: 18
Author(s): Michael P. Mazanetz, Robert J. Marmon, Catherine B. T. Reisser and Inaki Morao
Affiliation:
Keywords: Bioinformatics, cheminformatics, computational chemistry, data mining, drug discovery, KNIME.
Abstract: Technological advances in high-throughput screening methods, combinatorial chemistry and the design of virtual libraries have evolved in the pursuit of challenging drug targets. Over the last two decades a vast amount of data has been generated within these fields and as a consequence data mining methods have been developed to extract key pieces of information from these large data pools. Much of this data is now available in the public domain. This has been helpful in the arena of drug discovery for both academic groups and for small to medium sized enterprises which previously would not have had access to such data resources. Commercial data mining software is sometimes prohibitively expensive and the alternate open source data mining software is gaining momentum in both academia and in industrial applications as the costs of research and development continue to rise. KNIME, the Konstanz Information Miner, has emerged as a leader in open source data mining tools. KNIME provides an integrated solution for the data mining requirements across the drug discovery pipeline through a visual assembly of data workflows drawing from an extensive repository of tools. This review will examine KNIME as an open source data mining tool and its applications in drug discovery.
Export Options
About this article
Cite this article as:
P. Mazanetz Michael, J. Marmon Robert, B. T. Reisser Catherine and Morao Inaki, Drug Discovery Applications for KNIME: An Open Source Data Mining Platform, Current Topics in Medicinal Chemistry 2012; 12 (18) . https://dx.doi.org/10.2174/1568026611212180004
DOI https://dx.doi.org/10.2174/1568026611212180004 |
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
-
Novel Oral Anticoagulants: Recommendations for Patient Evaluation, Treatment Initiation, Follow-up and Perioperative Management
Cardiovascular & Hematological Disorders-Drug Targets Current Management of Neonatal Liver Tumors
Current Pediatric Reviews Is Peri-Operative Isolated Systolic Hypertension (ISH) a Cardiac Risk Factor?
Current Cardiology Reviews Clinical Utility of Biomarkers in Premature Atherosclerosis
Current Medicinal Chemistry Renal Artery Stenosis: Current Perspectives on Imaging and Endovascular Management
Current Hypertension Reviews Problems and Perspectives of Abdominal Aortic Aneurysm Research
Current Drug Targets Patent Selections
Recent Patents on DNA & Gene Sequences Personalized and Participatory Medicine as a Future Tool to Combat Cardiovascular Disease in Developing Countries
Current Pharmacogenomics and Personalized Medicine Hybrid PET Imaging in Neurologic Disease: PET/MRI Rather than PET/CT
Current Medical Imaging LDL and HDL Subfractions, Dysfunctional HDL: Treatment Options
Current Pharmaceutical Design Progressive Brain Damage and Alterations in Dendritic Arborization after Collagenase-Induced Intracerebral Hemorrhage in Rats
Current Neurovascular Research Calreticulin in the Heart: From Embryological Development to Cardiac Pathology.
Current Molecular Medicine Occurrence and Clinical Impact of Microembolic Signals (MES) in Patients with Chronic Cardiac Diseases and Atheroaortic Plaques - A Systematic Review
Current Vascular Pharmacology Targeting Apoptotic Pathways in Myocardial Infarction: Attenuated by Phytochemicals
Cardiovascular & Hematological Agents in Medicinal Chemistry Prevention of Intracerebral Haemorrhage
Current Drug Targets Editorial (Hot Toppic:Potential Breakthroughs in the Pharmacological Treatment of Abdominal Aortic Aneurysms)
Current Vascular Pharmacology Role of Alpha-1 Antitrypsin (AAT) in Ocular Allergy and Uveitis
Anti-Inflammatory & Anti-Allergy Agents in Medicinal Chemistry Arrhythmias and Left Ventricular Hypertrabeculation/Noncompaction
Current Pharmaceutical Design Importance of Receptor-targeted Systems in the Battle Against Atherosclerosis
Current Pharmaceutical Design Intracranial MR Dynamics in Clinically Diagnosed Alzheimers Disease: The Emerging Concept of “Pulse Wave Encephalopathy”
Current Alzheimer Research