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Sunday, February 01, 2015
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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.

The LAB2LAB™Advantage
Dr Brian Everatt1 C.Chem., FRSC, Simon Tullett2

Lab2Lab is a novel approach to submitting and transporting samples for analysis across an entire site. Sample tubes are registered and methods selected, an ELN reference is assigned and the sample tube is placed into the “Sender”. The system transports the samples using low pressure compressed air and directs them to the most appropriate analytical instrumentation available. The analytical results are then automatically returned to the originators ELN.

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.

Ensuring the Quality of Registered Compounds in a Drug Discovery Environment – A Multidisciplinary Approach
Ryan Sasaki and Tara Sinclair

Lexicon Pharmaceuticals have demonstrated that a practical automated verification system using HPLC, LC/MS, and 1D and 2D NMR can be implemented in an industrial/pharmaceutical environment. This system has proven to be robust, and provides added value to compound collection integrity and quality.

Synthesis and Biological Evaluation of Novel Quinol dimethyl ethers as Potential Anticancer and Antimicrobial Agents
Ibrahim Chaaban, El Sayeda M. El Khawass, Mona A. Mahran, Heba A. Abd El Razik1, Nehad S. El Salamouni, Abeer E. Abdel Wahab

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.

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

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.

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.

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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Showing Results 61 - 70 of 167
Scientific News
Novogen Announces Important Discovery in Regenerative Medicine Program
A key proof-of-concept step to develop drugs capable of stimulating the function of brain tissue stem cells.
Stanford Chemists Take Step Toward Solving Mystery of How Enzymes Work
Steven Boxer and his students have found that the electrostatic field within an enzyme accounts for the lion's share of its success.
New Class of Synthetic Molecules Mimics Antibodies
A Yale University lab has crafted the first synthetic molecules that have both the targeting and response functions of antibodies.
The Hunt for Botanicals
Herbal medicine can be a double-edged sword and should be more rigorously investigated for both its beneficial and harmful effects, say researchers writing in a special supplement of Science.
Novel Agent Decreases Neuropathic Pain in Patients with Type 2 Diabetes
Promising profile of disease modification and pain reduction leads to proof of concept trials.
Barrier-Breaking Drug May Lead to Spinal Cord Injury Treatments
NIH-funded scientists take first step towards developing promising new drug.
Two Drugs are No More Effective Than One to Treat Common Kidney Disease
NIH study finds limited kidney benefit from more rigorous blood pressure treatment.
Antibiotic Resistance Threatens Future of Modern Medicine
Overuse and misuse of antibiotics, one of the key contributors to antimicrobial resistance (AMR).
Computer Model Sets New Precedent in Drug Discovery
New computational model can precisely simulate, predict therapeutic protein behaviors to help zero in on ideal drug design candidates.
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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