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Thursday, December 18, 2014
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GALAS Modeling Methodology Applications in the Prediction of the Drug Safety Related Properties
Andrius Sazonovas, Remigijus Didziapetris, Justas Dapkunas, Liutauras Juska, Pranas Japertas

Early computational evaluation of drug candidate properties related to its pharmaceutical safety (such as hERG inhibition induced cardiotoxicity or CYP3A4 inhibition responsible various unwanted drug-drug interactions) is becoming increasingly important in the drug discovery process.

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Probabilistic Predictive Model of the Human Liver Microsomal Metabolism Regioselectivity
Justas Dapkunas, Andrius Sazonovas, 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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Mechanistic Prediction of Volume of Distribution: The Influence of Plasma and Tissue Binding
Kiril Lanevskij, Remigijus Didziapetris, Pranas Japertas

Plasma protein binding (usually expressed as a percentage bound fraction %PPB) and volume of distribution (Vd) are the two major parameters characterizing drug disposition in the body.

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Nitric Oxide Decreases the Expression and Activity of the Ubiquitin-Conjugating Enzyme UbcH10
Nick D. Tsihlis, PhD, Chris S. Oustwani, BA, Ashley K. Vavra, MD, Qun Jiang, MD and Melina R. Kibbe, MD

Nitric oxide (NO) has been shown to limit the formation of neointimal hyperplasia in animal models of arterial injury. Ubiquitination proceeds via formation of thioester bonds and NO can act to disrupt those bonds. We report that NO decreases the activity and expression of UbcH10 in vitro, and decreases the expression of UbcH10 following arterial injury in vivo. Therefore, UbcH10 may be a promising therapeutic target for inhibiting neointimal hyperplasia.

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High-Throughput Multiplexed Assay for Analysis of Hematopoietic Stem Cells Differentiation and Hematopoietic Toxicity
Oksana Sirenko*1, Pierre Turpin1, Yen-Wen Chen1, Jayne Hesley1, Juan L. Almara2, Daniel Zimmerman2, David Novo2, H. Roger Tang1, and Evan F. Cromwell1

Hematopoietic stem cells (HSCs) give rise to all the blood cell types and are important for cell therapy and drug development. During the development of lymphoid and myeloid lineages, HSC differentiate into committed hematopoietic progenitors. Monitoring the expansion and differentiation of HSCs into lineage-commited hematopoietic progenitors is important for research of hematopoiesis and developing therspeutic processes with HSCs

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The Transcreener® ADP2 Universal Kinase Assay from BellBrook Labs is readily performed on BMG LABTECH microplate readers using different assay formats

The Transcreener® ADP2 FI assay kit from BellBrook Labs is a simple one-step competitive red fluorescence immunoassay based on the detection of ADP. In this application note we show that this assay is compatible with four different microplate readers from BMG LABTECH. With the PHERAstar FS and Plus, as well as the POLARstar and FLUOstar Omegas comparable standard curves and EC50 values were obtained.

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Predicting hepatotoxicity: Reactive metabolite trapping using glutathione and freshly isolated hepatocytes
Birks, V., Webber, G., Geoffroy, S., Cole, R., and Wood, S.

This poster presents our results to date using clozapine (a compound known to be associated with GSH-adduct formation) as substrate and using stable isotope GSH (GSH13C2,15N) to enhance specificity. In addition, all analyses have been conducted using an Waters Acquity UPLC-MS/MS. Results we have obtained in hepatocytes are compared against findings using human liver microsomes (HLM).

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In-silico Prediction of Human Intestinal Absorption and human oral bioavailability
Aixia Yan*

Human intestinal absorption (HIA) and human oral bioavailability are two important ADME properties in drug design. We built some in-silico models for classification of human intestinal absorption (HIA) and human oral bioavailability by Kohonen’s self-organizing Neural Network (KohNN), and several quantitative models for prediction of HIA and bioavailability of several subset compounds datasets by Support Vector Machine (SVM).

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Label-Free High Throughput Homogeneous ADME Assays
David Ricketts, Patricia De Pril, Anne Van Hoonacker, Patrick Englebienne

SoPRano is a novel label-free screening platform using specifically derivatised gold nanoparticles in solution form. It enables SPR-based screening in high throughput using simple homogenous assay protocols on a standard absorbance plate-reader. SoPRano is flexible and can be applied to many affinity screening applications.

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Showing Results 51 - 60 of 117
Scientific News
Anti-Diabetic Drug Springs New Hope for Tuberculosis Patients
Drug for treating diabetes can double up as adjunct treatment for tuberculosis.
A Poisonous Cure
Toxic fungi may hold the secrets to tackling deadly diseases.
Antibiotic Resistance Threatens Future of Modern Medicine
Overuse and misuse of antibiotics, one of the key contributors to antimicrobial resistance (AMR).
Bacterial Toxin Targets Discovered
Understanding how bacterial toxins target human cells is set to have major implications for the development of novel drugs.
Proteomics for Systems Toxicology
MS-based proteomics is maturing into a robust technology for the measurement of proteome-wide exposure effects.
Molecular Event Mapping Opens Door to more in silico Tests
It is hoped that this new approach to mapping and predicting the impact of chemical compounds in the body could reduce the need for toxicity tests in animals.
Protein-engineered Cages Aid Studies of Cell Functions
The Cages, from researchers at Tokyo Institute of Technology, to deliver an important signalling molecule, carbon monoxide, into cells.
Wallet-Sized Labs The Next Big Thing
RMIT researchers are developing inexpensive, portable toxicology laboratories so small you could fit them in your wallet.
Altered Milk Protein Can Deliver AIDS Drug to Infants
Binding with an antiretroviral drug promises to greatly improve treatment for infants and young children suffering from HIV/AIDS.
New Drug for Common Liver Disease Improves Liver Health
An experimental drug aimed at treating a common liver disease showed promising results and potential problems in a multicenter clinical trial funded by the NIH.
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