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Fort Wayne, IN, United States

Litterman N.K.,Collaborative Drug Discovery, Inc. | Lipinski C.A.,PHD Inc. | Bunin B.A.,Collaborative Drug Discovery, Inc. | Ekins S.,Collaborative Drug Discovery, Inc.
Journal of Chemical Information and Modeling | Year: 2014

In a decade with over half a billion dollars of investment, more than 300 chemical probes have been identified to have biological activity through NIH funded screening efforts. We have collected the evaluations of an experienced medicinal chemist on the likely chemistry quality of these probes based on a number of criteria including literature related to the probe and potential chemical reactivity. Over 20% of these probes were found to be undesirable. Analysis of the molecular properties of these compounds scored as desirable suggested higher pKa, molecular weight, heavy atom count, and rotatable bond number. We were particularly interested whether the human evaluation aspect of medicinal chemistry due diligence could be computationally predicted. We used a process of sequential Bayesian model building and iterative testing as we included additional probes. Following external validation of these methods and comparing different machine learning methods, we identified Bayesian models with accuracy comparable to other measures of drug-likeness and filtering rules created to date. © 2014 American Chemical Society. Source


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A pin clamp for clamping a workpiece includes a housing and a locating pin extending through the housing and having a longitudinal axis. The locating pin is sized to be positioned within an opening of the workpiece. A finger is positioned adjacent to the locating pin and movable in a transverse direction relative to the longitudinal axis to retain the workpiece on the locating pin. A linear actuator is configured to move the locating pin in opposite directions along the longitudinal axis. A locking arrangement is carried by the housing. A sequence cam is connected with the linear actuator in a manner allowing axial movement of the linear actuator to be converted into transverse movement of the sequence cam. The sequence cam includes an engagement surface which engages the locking arrangement to lock the locating pin and the finger against the workpiece upon retraction of the linear actuator.

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