No abstract

The need for in silico characterization of HTS hit structures as part of a data-driven hit-selection process is demonstrated. A solution is described in the form of an in silico ADMET traffic light and PhysChem scoring system. This has been extensively validated with in-house data at Bayer, published data, and a collection of launched small-molecule oral drugs.

No abstract

-Primary, secondary and tertiary alcohols, which are sensitive under basic or acidic reaction conditions, can be 0-benxylated under mild acidic reaction conditions using benxyl 2,2,2-trichloroacetimidate as the benxylation agent. Chiral substrates, which have a tendency towards racemixation under basic reaction conditions, can be benxylated without any loss of chirality.

1,2-Azido-iodination of a wide range of alkenes under very mild conditions can be achieved by using a novel iodate(I) reagent, a stable and storable polymer-bound iodine azide, which is available in two steps (see scheme). Simple work-up and convenient use in automated parallel synthesis are important features of this polymer-bound reagent.