In lead optimization, small, enthalpically advantaged fragments have been suggested to be superior, as an entropic component will be added inevitably during late-stage optimization. Determination of thermodynamic signatures of weak-binding fragments is essential to support the decision-making process, to decide which fragment to take to further optimization. High-resolution crystal structures o...

This paper presents size optimization of a carbide anvil based on thermodynamic coupling analysis. In our method, the established assembly through SolidWorks is firstly imported into finite element software. Then, temperature field and thermal-mechanical diamond press were analyzed. From simulation results, it can be found that contact stress steel ring under load increases by 17.9% compared wi...

Organic Rankine Cycle (ORC) enables power generation from lowto medium temperature heat sources. In an ORC, the organic medium shows different performances for different heat source temperatures. For a range of heat source temperatures, one temperature can be always identified corresponding to the best thermal match between the heat transfer fluid and working fluid. This temperature is defined ...

The prediction of certain thermodynamic properties of pure substances and mixtures with calculation methods is a frequent task during the process design in chemical engineering. Group contribution models divide the molecules into functional groups and if the model parameters for theses groups are known, predictions of compounds that comprise these groups are possible. The model parameters have ...

Recent advances in the use of flow chemistry with in-line and on-line analysis by NMR are presented. The use of macro- and microreactors, coupled with standard and custom made NMR probes involving microcoils, incorporated into high resolution and benchtop NMR instruments is reviewed. Some recent selected applications have been collected, including synthetic applications, the determination of th...

The documented unfavorable changes of physicochemical properties during lead discovery and optimization prompted us to investigate the present practice of medicinal chemistry optimization from a thermodynamic perspective. Basic principles of binding thermodynamics suggest that discriminating between enthalpy-driven and entropy-driven optimizations could be beneficial. We hypothesize that entrop...

Using a high-affinity antibody for estradiol, thermodynamic and experimental limitations on detection limits for competitive capillary electrophoretic immunoassays were examined. Theoretical modeling of the dose-response curves for such assays allowed for optimization of experimental conditions. Through the examination of experimental and theoretical results generalizations could be made as to ...