A central problem in structure-based drug design is understanding protein–ligand interactions quantitatively and qualitatively. Several recent studies have highlighted from a qualitative perspective the nature of these interactions and their utility in drug discovery. However, a common limitation is a lack of adequate tools to mine these interactions comprehensively, since exhaustive searches of the protein data bank are time-consuming and difficult to perform. Consequently, fundamental questions remain unanswered: How unique or how common are the protein–ligand interactions observed in a given drug design project when compared to all complexed structures in the protein data bank? Which interaction patterns might explain the affinity of a tool compound toward unwanted targets? To answer these questions and to enable the systematic and comprehensive study of protein–ligand interactions, we introduce PROLIX (Protein Ligand Interaction Explorer), a tool that uses sophisticated fingerprint representations of ...
Martin Weisel; Hans-Marcus Bitter; François Diederich; W. Venus So; Rama Kondru
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