Tuesday, October 25, 2016

Most Cited Article: ChemScreener: A Distributed Computing Tool for Scaffold based Virtual Screening



ChemScreener: A Distributed Computing Tool for Scaffold based Virtual Screening

Author(s):

Muthukumarasamy Karthikeyan, Deepak Pandit and Renu VyasPages 544-561 (18)

Abstract:


In this work we present ChemScreener, a Java-based application to perform virtual library generation combined with virtual screening in a platform-independent distributed computing environment. ChemScreener comprises a scaffold identifier, a distinct scaffold extractor, an interactive virtual library generator as well as a virtual screening module for subsequently selecting putative bioactive molecules. The virtual libraries are annotated with chemophore-, pharmacophore- and toxicophore-based information for compound prioritization. The hits selected can then be further processed using QSAR, docking and other in silico approaches which can all be interfaced within the ChemScreener framework. As a sample application, in this work scaffold selectivity, diversity, connectivity and promiscuity towards six important therapeutic classes have been studied. In order to illustrate the computational power of the application, 55 scaffolds extracted from 161 anti-psychotic compounds were enumerated to produce a virtual library comprising 118 million compounds (17 GB) and annotated with chemophore, pharmacophore and toxicophore based features in a single step which would be non-trivial to perform with many standard software tools today on libraries of this size.

Keywords:

Scaffold extraction, therapeutic category, virtual library generation, virtual screening.

Affiliation:

Digital Information Resource Centre, CSIR- National Chemical Laboratory, Pune- 411008, India.




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Wednesday, October 19, 2016

Podcast on Synthesis, Bioluminescence Inhibition, Molecular Docking Studies, Antibacterial Activities

Podcast on Synthesis, Bioluminescence Inhibition, Molecular Docking Studies, Antibacterial Activities



Wednesday, October 5, 2016

Free Online Trials Request

Free Online Trials Request



New Issue ::: Combinatorial Chemistry & High Throughput Screening, 19 Issue 8



Combinatorial Chemistry & High Throughput Screening(CCHTS) publishes full length original research articles and reviews dealing with various topics related to chemical biology (High Throughput Screening, Combinatorial Chemistry, Chemoinformatics, Laboratory Automation and Compound management) in advancing drug discovery research.
The journal should be of value to individuals engaged in the process of drug discovery and development, in the settings of industry, academia or government.

Articles from the journal Combinatorial Chemistry & High Throughput Screening, Volume 19 Issue 8:

For details on the articles, please visit this link :: http://bit.ly/2dC1Qqe
courtesy by : Bentham Insight

Combinatorial Chemistry & High Throughput Screening, 19 Issue 8



Combinatorial Chemistry & High Throughput Screening(CCHTS) publishes full length original research articles and reviews dealing with various topics related to chemical biology (High Throughput Screening, Combinatorial Chemistry, Chemoinformatics, Laboratory Automation and Compound management) in advancing drug discovery research.
The journal should be of value to individuals engaged in the process of drug discovery and development, in the settings of industry, academia or government.

Articles from the journal Combinatorial Chemistry & High Throughput Screening, Volume 19 Issue 8:

For details on the articles, please visit this link :: http://bit.ly/2dC1Qqe
courtesy by : Bentham Insight

Combinatorial Chemistry & High Throughput Screening, 19 Issue 7



Combinatorial Chemistry & High Throughput Screening (CCHTS) publishes full length original research articles and reviews dealing with various topics related to chemical biology (High Throughput Screening, Combinatorial Chemistry, Chemoinformatics, Laboratory Automation and Compound management) in advancing drug discovery research. Original research articles and reviews in the following areas are of special interest to the readers of this journal:
  • Target identification and validation
  • Assay design, development, miniaturization and comparison
  • High throughput/high content/in silico screening and associated technologies
  • Label-free detection technologies and applications
  • Stem cell technologies
  • Biomarkers
  • ADMET/PK/PD methodologies and screening
  • Probe discovery and development, hit to lead optimization
  • Combinatorial chemistry (e.g. small molecules, peptide, nucleic acid or phage display libraries)
  • Chemical library design and chemical diversity
  • Chemo/bio-informatics, data mining
  • Compound management
  • Pharmacognosy
  • Drug repurposing
  • Data management and statistical analysis
  • Laboratory automation, robotics, microfluidics, signal detection technologies
  • Current & Future Institutional Research Profile
  • Technology transfer, legal and licensing issues
  • Patents
In these respective subject areas, Combinatorial Chemistry & High Throughput Screening is intended to function as the most comprehensive and up-to-date medium available. The journal should be of value to individuals engaged in the process of drug discovery and development, in the settings of industry, academia or government.

Articles from the journal Combinatorial Chemistry & High Throughput Screening, 19 Issue 7

For details on the articles, please visit this link :: http://bit.ly/2ba5lDO
courtesy by : Bentham Insight

Combinatorial Chemistry & High Throughput Screening



Combinatorial Chemistry & High Throughput Screening(CCHTS) publishes full length original research articles and reviews dealing with various topics related to chemical biology (High Throughput Screening, Combinatorial Chemistry, Chemoinformatics, Laboratory Automation and Compound management) in advancing drug discovery research.
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Articles from the journal Combinatorial Chemistry & High Throughput Screening, Volume 19 Issue 3:

  • Editorial: Validate and Verify: Keys to Scientific Excellence
  • High Throughput Screening for Colorectal Cancer Specific Compounds
  • An Efficient Four-Step Approach Toward Fused Triazino[1,6-a] Quinazolines
  • Synthesis and Antifeedant Activities of Rosin-Based Esters Against Armyworm
  • Comprehensive Chemical Profiling of Picrorhiza kurroa Royle ex Benth Using NMR, HPTLC and LC-MS/MS Techniques
  • Identification of Potent Virtual Leads Specific to S1’ Loop of ADAMTS4: Pharmacophore Modeling, 3D-QSAR, Molecular Docking and Dynamic Studies
  • Structure-Based Virtual Screening for Defeating Drug Resistant Form of EGFR Protein
  • Fragment-Based De Novo Design of Antimycobacterial Agents and In Vitro Potency Evaluation
  • Insights from Analysis of Binding Sites of Human Meprins: Screening of Inhibitors by Molecular Dynamics Simulation Study

For details on the articles, please visit this link :: http://bit.ly/1T3QHXQ
courtesy by : Bentham Insight