THEOREMS ON MOLECULAR SHAPE-SIMILARITY DESCRIPTORS - EXTERNAL T-PLASTERS AND INTERIOR T-AGGREGATES

Exterior T-plasters and interior T-aggregates, two new families of too ls of molecular similarity analysis, provide shape comparisons between molecular bodies represented by electron density contours. Two theore ms are proven, and some fundamental properties of T-plasters and T-agg regates are discussed, relevant to the shape-modifying effects of solv ation layers and to the study of inner cavities filled with solvent mo lecules, such as water clusters in proteins.