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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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Elucidation of the Relative Bioavailability of a Drug Candidate from Different Regions of the Human Gastrointestinal Tract
David Harris, Ph.d. , Joanne Collier, MBCHB, Alyson Connor, Ph. D. , Tomoko Freshwater, Ph. D. , David Goldfarb, Ph. D. , Ann Horowitsz Ph. D. , Xuewen Ma, Ph. D. , Paul Statkevich, Ph. D.

This poster describes a pharmacokinetic study to investigate the relative absorption of an NCE from different regions of the human gastrointestinal tract, to support potential development of a sustained-release formulation.

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Evaluation Of Single Point And IC50 Shift Assays For Measuring Time-Dependent Inhibition Of Drug Discovery Compounds
Katie Fox, Rosey Pearson, Phillip Butler, Clive Dilworth

The aim of this study is to evaluate different assay designs, and data analysis methodology for measuring the extent of TDI for known inhibitors. We propose a reversible inhibition and TDI screening platform to cover early phase compounds, which enables accurate decisions to be made regarding development of compounds which could cause DDIs.

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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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Scientific News
Turning Skin Cells into Heart, Brain Cells
In a major breakthrough, scientists at the Gladstone Institutes transformed skin cells into heart cells and brain cells using a combination of chemicals.
Growing Stem Cells More Safely
Nurturing stem cells atop a bed of mouse cells works well, but is a non-starter for transplants to patients – Brown University scientists are developing a synthetic bed instead.
Cell Transplant Treats Parkinson’s in Mice
A University of Wisconsin—Madison neuroscientist has inserted a genetic switch into nerve cells so a patient can alter their activity by taking designer drugs that would not affect any other cell.
Understanding Female HIV Transmission
Glowing virus maps points of entry through entire female reproductive tract for first time.
Experimental Drug Cancels Effect from Key Intellectual Disability Gene
A University of Wisconsin—Madison researcher who studies the most common genetic intellectual disability has used an experimental drug to reverse — in mice — damage from the mutation that causes the syndrome.
Common Class of Cancer Drugs May Not Lead to Cognitive Decline
UCLA study refutes 2015 research suggesting anthracyclines could cause memory loss, other impairments.
Designing Better Drugs
A rational drug engineering approach could breathe new life into drug development.
Genetic Approach May Lead to New Treatments for Digestive Diseases
Researchers at UMass Medical School have identified a new molecular pathway critical for maintaining the smooth muscle tone that allows the passage of materials through the digestive system.
Potential Target for Revolutionary Antibiotics
An international team of including the Lomonosov Moscow State University researchers discovered which enzyme enables Escherichia coli bacterium (E. coli) to breathe.
Unique Model for Studying ALS
Unique mouse model will allow researchers to better study the genetic origins and potential treatments of ALS.
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