Activity cliffs are generally defined as pairs of structurally similar compounds having large differences in potency. The analysis of activity cliffs is of general interest because structure–activity relationship (SAR) determinants can often be deduced from them. Critical questions for the study of activity cliffs include how similar compounds should be to qualify as cliff partners, how similarity should be assessed, and how large potency differences between participating compounds should be. Thus far, activity cliffs have mostly been defined on the basis of calculated Tanimoto similarity values using structural descriptors, especially 2D fingerprints. As any theoretical assessment of molecular similarity, this approach has its limitations. For example, calculated Tanimoto similarities might often be difficult to reconcile and interpret from a chemical perspective, a point of critique frequently raised in medicinal chemistry. Herein, we have explored activity cliffs by considering well-defined substructur...
Xiaoying Hu; Ye Hu; Martin Vogt; Dagmar Stumpfe; Jürgen Bajorath
The two enantiomers of 2-(2-hydroxybiphenyl-4-yl)propanoic acid ((S)- and (R)-BPOH) have been selected as probes for human serum albumin (HSA). Photophysical characterization in the absence of protein led to emission maxima, singlet energies, quantum yields, and fluorescence lifetime values ... more
The photodissociation of H2O in its B band is a prototype for nonadiabatic reaction dynamics. In addition to dissociation via the adiabatic pathway to the OH(Ã2Σ+) + H fragments, it also produces the OH(X̃2Π) + H fragments through two nonadiabatic pathways: the B̃ → X̃ transition via two co ... more
Due to the widespread occurrence in the environment and potential risk toward organisms of fluoroquinolones (FQs), it is of importance to develop high efficient methods for assessing their occurrence and environmental risk. A monoclonal antibody (Mab) with broad cross-reactivity to FQs was ... more
Rohm and Haas Powder Coatings is delighted to announce that its Reading, Pennsylvania, facility is the first site in the world to receive the RCMS® Site Certification awarded by the American Chemical Council (ACC).
When Raj Gupta, Chairman and CEO of Rohm and Haas Company, became Chairman ... more