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Because of the blunt SAR feature the easiest way to improve solubility with respect to library design is to ry to design the better solubility pro le as best as possible right at the beginning A change in activity of a factor of 10 etween two compounds differing by only a single methyl group is a classic example of good SAR A at SAR among analogs is not a good sign Often these leads are not very active, such as in the low micro molar range Sometimes the exact same compound shows up active in multiple HTS screens Alternatively, as we have observed, members of a well-de ned structural series appear as apparent HTS actives but not necessarily the exact same compound across different HTS screens Some phony HTS leads are removable by compound quality lters The mechanisms for the phony HTS lead phenomenon are largely unknown.

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Some of our experience suggests that nonspeci c lipid membrane perturbation of intramembrane protein receptor targets could be a factor Experienced medicinal chemistry intuition works quite well in avoiding phony HTS leads, but it would clearly be very advantageous to have computational lters for this problem Software, even if it worked no better than the chemists intuition, would be very advantageous from the people viewpoint Biologists generally do not understand nor appreciate the chemists exquisitely tuned sense of what constitutes a good chemical structure So a lot of hard feelings and miscommunication between chemists and biologists could be avoided by a computation that merely mimics the chemists structural intuition The phenomenon of aggregation as a cause of phony HTS leads has been described by Shoichet17 Compounds screened at relatively high doses (eg, 30 mM) appear reproducibly as hits or leads across unrelated biological screens.

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These weakly active compounds cannot be optimized in medicinal chemistry and are a great time waster if pursued in chemistry The formation of aggregates in the 01 to 10 m range was the common feature found in these compounds Aggregates of this size might pass through a lter used to separate solid phase from solution phase in a traditional thermodynamic solubility assay, and hence an aqueous phase containing these aggregates would in a traditional thermodynamic solubility sense be classi ed as soluble However, it would clearly be advantageous to avoid these kinds of compounds Aggregates in this size range are easily detected by light scattering at 90 degrees from the incident light Even relatively unsophisticated equipment is adequate as would, for example, be used by a water quality engineer to measure the clarity of water at a treatment plant The 13 In Visual Studio .

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