Latest Posters
Poster
In silico Identification of Metabolic Soft Spots: Case Study Using ACD/ADME Suite Software
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.
Poster
QSAR Model of Regioselectivity of Metabolism in Human Liver Microsomes: Development, Validation, Comparison and Adaptation to Novel Compounds
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.
Poster
New Approach for In Silico Genotoxicity Testing of Impurities and Degradants
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.
Poster
Fragment-Based Chemogenomics
A proprietary and structurally diverse fragment library has been created and screened for a variety of Gprotein coupled receptors (GPCRs) and a number of other drug targets. The data allows for a fragment-based chemogenomics study to interrogate the interactions of GPCRs and their ligands.
Poster
Synthesis and Biological Evaluation of Novel Quinol dimethyl ethers as Potential Anticancer and Antimicrobial Agents
As a part of an ongoing research program devoted to the finding of new structural leads with potential chemotherapeutic activities, particular attention has been given to the pronounced anticancer activity of several quinol dimethyl ethers. Several analogs incorporating the above-mentioned quinol dimethyl ether counterpart together with a pyrazole moiety exhibited a potential antitumor activity.
Poster
"Some Like it Hot" - Continuous Flow Chemistry at High Temperatures and Pressures
More and more recently published chemistry examples in glass-chip- and Teflon based microreactors begin to exploit the possibility of superheating solvents for process intensification leading to drastically shortened reaction times.
Poster
In silico screening of new potential TCR/CollagenII-MHCII inhibitors against rheumatoid arthritis
Residues 261-273 of type II collagen bound to the MHC class II allele HLA-DR4 play a crucial role in rheumatoid arthritis. The protein–protein interactions between TCR and CII-MHCII complex may therefore serve as targets for the development of new drugs against RA. The aim of this study is to develop a pharmacophore virtual screening followed by molecular docking and dynamics calculations leading to the identification of new TCR/CII-MHCII inhibitors.
Poster
Differential Toxicities of Kinase Inhibitors (KI) on Bone Marrow Progenitors from Different Species
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.
Poster
Development of Two Novel High-throughput Colorimetric Toxicity Detection Assays
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.
Poster
The use of the IV microtracer technique to drive formulation optimisation
Strategy: Use IV microtracer techniquer to de risk compounds with PK issues and drive formulation development
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