|High Throughput Surface Tension Measurement|
Neil L. Campbell, Jon Weaver
Understanding the surface tension properties of aqueous surfactants and polymer materials is important for the pharmaceutical, coatings, paints, inks, surfactant and household products industries. The traditional methods of measuring surface tension are tedious and time-consuming, so only a few compounds can be measured by a single user per day.
|High Throughput Microwave Synthesis of Metal Organic Framework (MOF) Libraries|
Neil L. Campbell, Jake Grace, Richard W. Dewson, Jean-Noel Rebilly, Darren Bradshaw, Ben Carter, Andrew I. Cooper and Mathew J. Rosseinsky
Metal-organic frameworks (MOFs) are an emerging class of new nano-porous materials of considerable academic and industrial interest due to their potential applications in gas storagechiral separations and catalysis. MOFs are prepared from the self-assembly of metal ions (nodes) and organic ligands (spacers), where the structural topology of the resulting crystalline frameworks is driven by the co-ordination preferences of these nodes and spacers. MOFs offer opportunities not available to more cl
|High Throughput Polymer Latex Synthesis and Purification Process|
Neil L. Campbell
Polymer latexes are essential components in a wide range of commercial products and formulations such as, paints, cosmetics, coatings, biotechnology and functionalised supports. Many difficulties are intrinsic in the implementation of polymer latex research, particularly in purification of the latex dispersions, making high throughput research in this area especially challenging.
|Efficient discovery and optimization using high-throughput experimentation and Predictive Design Technology™|
James N. Cawse
The new emphasis of high throughput experimentation is the discovery of “hits” by searching extensive experimental spaces. These have the issues of: • High-dimensions; • Synergies (nonlinear interactions) ; • Unpredictable behavior. ProtoLife Srl has developed Predictive Design Technology™ (PDT™) to deal with these issues using proprietary algorithms. It been successfully tested in complex experimental spaces involving drugs, catalysts, and formulations.
|Lead Optimization Computational Protocol at PDB Scale to Rationally Optimize Attachments to a Given Kinase Inhibitor Scaffold|
Moriaud F., Henry T., Adcock S.A., Vorotynsev A.M., Martin L., Doppelt O.
We’ve used MED-SuMo to query and mine the Protein’s Surface Chemical Functions surrounding fragments of PDB ligands, seeking similarities with the kinase of interest (Vegfr DFGout, pdb code 2oh4, ligand code GIG) and collecting a library of 1129 unique fragments positioned in the vegfr’s active site and annotated with the counts of contacts and h-bonds. With them we optimize a substructure of the GIG ligand to find others DFGout ligands.
|Tackling the Problem of Hit Rate Enrichment by Virtual Screening: Quality-Driven Bioactive Conformations and Pharmacophore-Biased Creative Search|
Nasonov, Anatoliy F., Pletnev Igor V.
Novel ChemoSoft(TM) software tools addressing the problem of generation of bioactive conformations and virtual screening hit rate enrichment have been created.
|A new exposure system for the in vitro detection of GHz field effects on neuronal networks|
Philipp J. Koester, Jan Sakowski, Werner Baumann, Hans-Walter Glocka, Jan Gimsa
Different ideas exist about possible targets for biological effects of electromagnetic fields (EMF). One of the favourite systems are the membranes of nerve cells, e.g. in the central nervous system. Our aim is to clarify whether EMF exposure may induce athermal effects. In the experiments, direct electrophysiological in vitro measurements are conducted on neuronal networks exposed to EMF, i.e. possible changes in the action potential patterns produced by the networks are detected. The technique
|High Throughput In-silico Screening with flexible receptors|
Horacio Emilio P´erez S´anchez, Bernhard Fischer, Holger Merlitz and Wolfgang Wenzel
For thymidine kinase (TK), 10 substrates are known along with their docked X-ray structures. The corresponding binding pockets differ among each other in their orientations of certain side-chains. We report attempts to include side-chain flexibility to our docking tool FlexScreen while screening the substrates against a database of 10000 ligands.
|Microwave-Assisted Rapid Access to Bio-active Heterocycles |
Vivek Polshettiwar and Rajender S. Varma
Environmentally benign protocols have been developed for the synthesis of various pharmaceutically active heterocycles namely 1,3,4-oxadiazoles, 1,3,4-thiadiazoles, 1,3-dioxanes, pyrazoles, hydrazones and 3,4-dihydropyrimidin-2(1H)-ones, which proceed under the influence of microwave irradiation and using eco-friendly conditions. These greener protocols were catalyzed efficiently by solid supported Nafion®NR50, phosphorus pentasulfide on alumina under solvent-free conditions.