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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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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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Showing Results 11 - 20 of 59
Scientific News
Key Mechanism in Energy and Information Storage
Observing how hydrogen is absorbed into individual palladium nanocubes, Stanford materials scientists have detailed a key step in storing energy and information in nanomaterials.
Computer Model Reveals Cancer's Energy Source
Findings focused on the energy-making process in cancer cells known as the Warburg Effect.
Ultra-enriched Silicon Paves the Road to Quantum Computing
Using a relatively straightforward technique, a team of NIST researchers has created what may be the most highly enriched silicon currently being produced.
Identification of Psoriatic Arthritis Mediators in Synovial Fluid
This study represents the most comprehensive proteomic analysis of psoriatic arthritis synovial fluid, to date.
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.
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