Adaptation of Empirical Methods to Predict the LogD of Triazine Macrocycles.

Octanol/water partition coefficients guide drug design, but algorithms do not always accurately predict these values. For cationic triazine macrocycles that adopt a conserved folded shape in solution, common algorithms fall short. Here, the logD values for 12 macrocycles differing in amino acid choice were predicted and then measured experimentally. On average, AlogP, XlogP, and ChemAxon predictions deviate by 0.9, 2.8, and 3.9 log units, with XlogP overestimating lipophilicity and AlogP and ChemAxon underestimating lipophilicity. Importantly, however, a linear relationship (R2 > 0.98) exists between the values predicted by AlogP and the experimentally determined logD values, thus enabling more accurate predictions.

A Comparative Study of Thumb Metacarpal Morphology and Shape Categorization.

PURPOSE: To describe the shape of a biplanar thumb metacarpal (MC) head and identify how it differs morphologically from previously described flat and round MC heads. METHODS: Lateral radiographs of the thumb were collected retrospectively from our patient database. Patients were included in the study if they had an appropriate lateral radiograph, met the age criteria (range; 18-75 years), and did not have severe metacarpophalangeal (MCP) joint arthritis. Metacarpal heads were categorized as flat or round by dividing the distance measured from the volar to the dorsal edge of the articular surface by the radius of curvature of the articular surface. A ratio of 1.7 or greater indicated a round MC head, whereas a ratio of less than 1.7 indicated a flat MC head. RESULTS: Among the 210 study participants, 110 were female and the average age was 47.3 years. During the measurement and classification process, it was determined by a board-certified hand surgeon that a subset of MCs did not meet the criteria for being categorized as either flat or round because of the inability to appropriately measure the radius of curvature of the MCP joint. Of the participants 113, 79, and 18, were classified as having either round, flat, or biplanar MC head shapes, respectively. CONCLUSIONS: We have identified a third, biplanar MC head shape. The biplanar head shape is more triangular and has two distinct planes on the articular surface that converge into an apex. CLINICAL RELEVANCE: The shape of the MC head has been shown to influence the range of motion of the MCP joint which may have an influence on the types of injuries that occur at the MCP joint. Further studies are required to understand how shape classification of MC heads may be useful and relevant to range of motion and risk of injury.