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Tuesday, July 22, 2014
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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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In silico Identification of Metabolic Soft Spots: Case Study Using ACD/ADME Suite Software
Justas Dapkunas, Andrius Sazonovas, Remigijus Didziapetris and Pranas Japertas

Metabolic stability, determined in liver microsomes, is one of the primary assays used in early drug discovery. A key factor limiting compound half-life is the cytochrome P450 mediated metabolism. High clearance by these enzymes implies a higher and more frequent dosing as well as poses a risk for individual variations in exposure.

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Analytical and Chemical Knowledge Management Software for Drug Metabolism Science
Graham A. McGibbon, Karim Kassam, and Susan Ling

Characterizing metabolite structures and metabolic pathways is essential to understanding the potential biological implications of compounds in drug discovery.

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Analytical and Chemical Knowledge Management Software for Drug Metabolism Science
Graham A. McGibbon, Karim Kassam, and Susan Ling

Characterizing metabolite structures and metabolic pathways is essential to understanding the potential biological implications of compounds in drug discovery.

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Understanding the Role of Quality by Design in Chromatographic Method Development
Michael McBrien, Juan Wang, Teresa Ponzio and Tara Sinclair

Quality by Design (QbD) has become popular within the pharmaceutical industry and the FDA has cited a risk-based approach to drug development as a desirable state for the near future.1 In this state, more complete information and transparency relating to risk assessment will be made available for new drug aplications speeding the approval process, and preventing late-stage failures.

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Ensuring the Quality of Registered Compounds in a Drug Discovery Environment – A Multidisciplinary Approach
Ryan Sasaki and Tara Sinclair

Lexicon Pharmaceuticals have demonstrated that a practical automated verification system using HPLC, LC/MS, and 1D and 2D NMR can be implemented in an industrial/pharmaceutical environment. This system has proven to be robust, and provides added value to compound collection integrity and quality.

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A Self-Monitoring Quality Management System Incorporating Spectral and Chromatographic Data
David Snyderman, Colin Read and Tara Sinclair

LIMS are useful in managing certain types of data for quality management and sample tracking. However, these systems are generally limited in the types of information they can process and store. A unique automated quality management system has been developed and implemented at a fragrance manufacturer to evaluate chromatographic and spectral data of samples during quality testing.

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Showing Results 11 - 20 of 56
Scientific News
Researchers Use ‘Big Data’ Approach to Map the Relationships Between Human and Animal Diseases
EID2 database used to prevent and tackle disease outbreaks around the globe.
Genetic Pathway for Chronic Kidney Disease Revealed
Findings from the study open the door to early treatment for millions at risk for CKD.
Finding Could Revolutionize Drug Discovery
A study by researchers at IRB Barcelona reveals the existence of information highways that connect and correlate distant sites within a single protein.
Human Proteome Project Uncovers 193 Proteins Not Known to Exist
The team of international researchers reports the identification of 193 novel proteins that came from regions of the genome not predicted to code for proteins.
Pocket Science: New Mobile Application Enables DNA Analysis On The Go
The application analyses ab1(1) DNA sequencing files, enabling science professionals and amateur enthusiasts to engage in scientific analysis from the convenience of their mobile phones.
Software Could Help Predict and Eliminate Allergens
It’s well known that allergies and asthma are on the rise around the globe, with food allergies in children alone rising 50% from 1997 to 2011.
Stanford Bioengineers Create Circuit Board Modeled on the Human Brain
Development offers greater possibilities for advances in robotics and a new way of understanding the brain.
Some Long Non-Coding RNAs Are Conventional After All
Researchers have used ribosome profiling to identify several hundred long non-coding RNAs that may give rise to small peptides.
Taking Immune Cells for a Test Drive
Combining biological experimentation on human white blood cells with advanced computational methods can help explain the functional impact of human genetic variation on immune disease.
Observing Behavior of Single Molecules in Real Time
New technique developed by Stanford scientists allows observation of single molecules of protein or DNA as they bind with other molecules.
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