Bemerkungen zu dem vorstehenden Artikel des Herrn R. Lorenz

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Cer

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Über die periodischen Transformationen der Kugel

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末日倒计时100秒

近75年来,世界末日钟的午夜倒计时始终计算着人类距离全球末日的时间。随着时钟比以往任何时候都更接近午夜,Rachel Brazil对物理学家们说：我们必须更加努力以防止灾难。     

A vending machine for drug-like molecules – automated synthesis of virtual screening hits

As a result of high false positive rates in virtual screening campaigns, prospective hits must be synthesised for validation. When done manually, this is a time consuming and laborious process. Large “on-demand” virtual libraries (>7 × 10¹² members), suitable for preparation using capsule-based automated synthesis and commercial building blocks, were evaluated to determine their structural novelty. One sub-library, constructed from iSnAP capsules, aldehydes and amines, contains unique scaffolds with drug-like physicochemical properties. Virtual screening hits from this iSnAP library were prepared in an automated fashion for evaluation against Aedes aegypti and Phytophthora infestans. In comparison to manual workflows, this approach provided a 10-fold improvement in user efficiency. A streamlined method of relative stereochemical assignment was also devised to augment the rapid synthesis. User efficiency was further improved to 100-fold by downscaling and parallelising capsule-based chemistry on 96-well plates equipped with filter bases. This work demonstrates that automated synthesis consoles can enable the rapid and reliable preparation of attractive virtual screening hits from large virtual libraries.

A compact and operationally simple automation technology can prepare virtual screening hits from a large on-demand library of drug-like molecules.     

Some features of the solid-state polymerization of diacetylenes

Simple models of the initial polymerization stage and the polymerization kinetics are considered on the example of the solid state topochemical polymerization of diacetylenes. These models take into account the reaction specifity of the solid state process and the nonlinear character of the monomer units interactions.