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Wednesday, July 23, 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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A Weight-of-Evidence Approach to Prioritisation based on Consensus across Multiple Sources of Information
Roman Affentranger (1), Barry Hardy (1), Glenn Myatt (2), Nina Jeliazkova (3), Matthew Clark (4), Jeffrey Wiseman (4)

We present the results of initial work carried out within the OpenToxLink Virtual Organization, applying a Weight-of-Evidence (WoE) approach based on consensus across multiple sources of information for the prediction of adverse effects of a large set of potential antimalarial compounds. The work was carried out as part of the EU FP7 project SYNERGY, evaluating the support of decision dashboards and event-driven collaborative research of software developed within SYNERGY.

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Three-dimensional quantitative structure-activity relationship analysis and ADME predictions of guanylhydrazone coactivator binding inhibitors of estrogen receptors
Sergey Shityakov, Thomas Dandekar

The estrogen receptors (ER) refer to a group of the nuclear hormone receptor superfamily of ligand-mediated transcriptional factors. Over expression of this type of receptors leads to a breast cancer progression. Hormone-responsive breast cancer develops resistance to conventional anti-cancer therapy, and this becomes a major problem in a breast cancer therapy.

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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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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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Differential Toxicities of Kinase Inhibitors (KI) on Bone Marrow Progenitors from Different Species
Clarke, E. and Dos Santos, G.

Myelotoxicity is often a side effect of kinase inhibitors. We reported a correlation (R2 = 0.81) between in vitro human CFU-GM IC50 values and clinical neutropenia. When these values were obtained from other species, non-human primate and dog values compared well with human data, but rat and mouse IC50 values differed significantly. This suggests rodent assays may not accurately predict toxicity to the human hematopoietic system.

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Development of Two Novel High-throughput Colorimetric Toxicity Detection Assays
Kimberly Lubell and Joseph Krebs

The MaxDiscovery Aspartate Transaminase (AST) and Lactate Dehydrogenase (LDH) Color Endpoint Assays permit visible detection of in vivo toxicity using only 5 µL of serum from rodents or other mammals. These novel assays employ simplified endpoint analysis to offer high sensitivity, low detection limits and the ability to use a visible plate reader.

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The use of the IV microtracer technique to drive formulation optimisation
Vanessa Zann, Paul Dickinson, Wang Wang Lee, George Kirk, Owen Jones, Andy Gray, Davindera Singh Sanghera, Mark Seymour, Jo Collier, Lloyd Stevens, Julie Dent

Strategy: Use IV microtracer techniquer to de risk compounds with PK issues and drive formulation development

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Addressing the challenges of poor solubility: Rapid development and clinical evaluation of a lipid based formulation to enhance oral bioavailability of amuvatinib (MP-470)
P.D. Scholes, J. McDermott, J. Vertommen, J-L Colin, G Choy, M Azab, R Joshi and S. Redkar

Physiochemical and biopharmaceutical properties of new chemical entities are presenting increasing challenges to successful oral drug delivery. Here we present data on amuvatinib, a novel multi-targeted tyrosine kinase inhibitor specifically designed to be a potent inhibitor of mutant c-Kit and PDGFRalpha.

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Showing Results 31 - 40 of 108
Scientific News
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.
Researchers Develop ‘Onion’ Vesicles for Drug Delivery
University of Pennsylvania researchers have shown that dendrimer-based vesicles self-assemble with concentric layers of membranes, much like an onion.
Validation of Drug Toxicity Prediction using DiscoveRx Model
BioMAP® Systems was shown to identify important safety aspects of drugs and chemicals more efficiently and accurately than can be achieved by animal testing.
System 'Prints' Precise, Tailored Drug Dosages
The new approach uses a combination of data and mathematics to determine the precise dosage.
Mice and Rats Stressed by Male Experimenters
An international team of pain researchers led by scientists at McGill University have found that the gender of the experimenters has a big impact on the stress levels of rodents.
Skin Layer Grown in Lab Could Replace Animal Testing
Skin layer grown from human stem cells could replace animals in drug and cosmetics testing.
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.
Development and Validation of LC/MS/MS Method and its Application to a Pharmacokinetic Study
Researchers aimed to develop a LC/MS/MS method to monitor plasma levels of montelukast, gliclazide, and nifedipine for application in pharmacokinetic studies and routine clinical practice.
Mini-Livers Show Promise to Reduce Animal Use in Science
Using this method, cells from one mouse could be used to test 1000 drug compounds to treat liver disease, and reduce animal use by up to 50,000.
Advancing the Knowledge of Pharmaceutical Processes
Linkam Scientific Instruments report on the use of their stages in the study of pharmaceutical processes.
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