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Rapid Identification of Microorganisms by Touch Spray and Paper Spray Ambient Ionization
Ahmed M. Hamid, Alan K. Jarmusch, Valentina Pirro and R. Graham Cooks

The rapid and accurate identification of microorganisms is necessary in order to improve public health. Molecular-based identification allows for rapid patient treatment and provides more accurate diagnoses, two crucial aspects for successful treatment, yet a great challenge. In this work PS-MS, an existing ambient method, and TS-MS, a newly developed technique, are being utilized in the rapid discrimination of microorganisms (<2 min).

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Molecular Dynamics Simulation Study of Pulmonary Surfactant Interacting With Nanoparticles

MD simulation studies using NAMD of lipid bilayers supported on alpha-quartz (nanoparticles) and kaolinite with explicit water molecules will be presented to understand the physiochemical effects of nanoparticles on pulmonary surfactant.

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Identification and Characterization of Strain Specific Drug Target by Subtractive Genome Analysis of Methicillin Resistance Staphylococcus aureus
Kiran Saeed and Reaz Uddin

This study aimed to identify and characterize strain specific essential protein targets, which will eventually help in the identification of druggable proteins in two strains of MRSA by using different Bioinformatic tools and databases. We adopting a subtractive genome approach within the domain of Computational Biology.

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Reaxys Xcelerate – Less Searching. More Discovery
Keshav Dutt Sharma

Reaxys Xcelerate is a new premium version of Reaxys. Reaxys is a web based workflow tool for synthetic chemists. It is designed to support the optimization of synthetic processes and offers a valuable resource for accurate & validated experimental reaction & substance data.

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Processing and Managing Analytical Data to Extract and Share Knowledge – How Far We’ve Come and Why It’s So Hard?
Michael Boruta and Sanjivanjit K. Bhal, Advanced Chemistry Development, Inc.

This paper discusses the ACD/Spectrus Processor, the new all-in-one analytical data processing and chemical characterization software.

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GALAS Modeling Methodology Applications In The Prediction Of Drug Metabolism Related Properties
Remigijus Didziapetris, Justas Dapkunas, Andrius Sazonovas and Pranas Japertas

Analytical identification of metabolites for a drug candidate is usually a time consuming and low-throughput task and is performed only at the later phases of drug development. Therefore the possibility to predict possible sites of human liver microsomal (HLM) metabolism using in silico techniques would be a very attractive feature for any medicinal chemist.

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Effective Use of In-Silico Tools in Lead Optimization
Pranas Japertas, Andrius Sazonovas and Kiril Lanevskij

Of all the challenges facing medicinal chemists in general, one of the most significant must be transforming an active molecule into a viable drug. Lead optimization efforts are guided by a combination of factors, such as potency, ease of synthesis, patentability concerns, specific synthetic constrains of the interaction with the target, as well as the lead’s toxicity and ADME properties.

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New Approach for In Silico Genotoxicity Testing of Impurities and Degradants
Kiril Lanevskij, Liutauras Juska, Remigijus Didziapetris and Pranas Japertas

This study presents a novel approach to aid this assessment based on probabilistic predictors of mutagenicity in Ames test and binding to Estrogen Receptor, supplemented by a knowledge-based system of structural alerts.

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QSAR Model of Regioselectivity of Metabolism in Human Liver Microsomes: Development, Validation, Comparison and Adaptation to Novel Compounds
Justas Dapkunas, Andrius Sazonovas and Pranas Japertas

Analytical identification of metabolites for a drug candidate is usually a time consuming and low-throughput task which is performed only in late drug development phases. Therefore the ability to predict possible sites of human liver microsomal metabolism using in silico techniques would be highly beneficial for any medicinal chemist.

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Showing Results 11 - 20 of 62
Scientific News
'Redesigned' Antibodies May Neutralize HIV
With the help of a new computer program researchers have made structural alterations to an antibody, increasing its ability to tackle the AIDS virus.
Antibody Pries Loose Bacteria’s Grip
Study finds novel method of improving antibody efficacy.
CLAIRE Brings Electron Microscopy to Soft Materials
CLAIRE works by essentially combining the best attributes of optical and scanning electron microscopy into a single imaging platform.
Edico Genome Speeds Analysis of Whole Genome Sequence with 300x Depth of Coverage Tenfold
Results achieved in approximately six hours, compared to 60 hours with standard software.
Bioinformatics Tool for Metagenome Analysis
‘GOTTCHA’ tool could aid ID of co-infections in medical samples.
Novel Online Bioinformatics Tool Significantly Reduces Time Of Multiple Genome Analysis
UK research collaboration develops a new bioinformatics pipeline that enables automated primer design for multiple genome species, significantly reducing turnaround time.
UGA Researchers to Use Crowdsourcing to Track Harmful Algal Blooms
CyanoTRACKER is a ‘Neighborhood watch system for Georgia waters’.
Partek Milestone: Cited in Over 3,000 Peer-reviewed Articles
Topics include differential gene expression, gene-annotation enrichment analysis, and copy number analysis studies.
Dynamic Profiling Of The Protein Life Cycle In Response To Pathogens
A quantitative genomic model is used to explain the abundance of proteins in cells based on mRNA expression, translation, and degradation.
New Software Helps Researchers Solve Genomic 'Jigsaw Puzzle'
Scientists from The Genome Analysis Centre (TGAC) present a configurable workflow management system for the complex task of de novo genome assembly.
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