Surface area descriptors

Sarmders, R. A., Platts, J. A. Scaled polar surface area descriptors development and application to three sets of partition... [Pg.126]

Surface area descriptors van der Waals hydrophobic surface area 3D... [Pg.281]

C2Descriptor+ Accelrys Inc. www.accelrys.com/cerius2/descriptor.html Topological indices, information content indices, fingerprint descriptors, physicochemical properties, charged partial surface area descriptors, shadow indices... [Pg.91]

So far, there has been little use of ab initio methods for the derivation of QSARs to predict the toxic potency and mode of action of chemicals. The present results indicate that with regard to net atomic charges and charge partial surface area descriptors, ab initio methods may indeed provide a different type of information, which should be kept in mind for future investigations, particularly when focusing on the charge-controlled impact on bioreactivity of drugs and toxicants. [Pg.153]

ACGO index charged partial surface area descriptors... [Pg.1]

CHAA2 index - charged partial surface area descriptors (O CHAAi index)... [Pg.47]

Charged Partial Surface Area descriptors ( CPSA descriptors)... [Pg.52]

CHGD index charged partial surface area descriptors chiral factors -> weighted matrices chirality descriptors... [Pg.63]

CSA2h index -> charged partial surface area descriptors (O HDCA index) cube root molecular weight -> molecular weight cycle cyclic path - graph cycle matrices (C)... [Pg.93]

Electronic information is combined with shape and steric information to characterize molecules in - charged partial surface area descriptors. Other approaches, different from those closely related to quantum-chemistry, refer to electronic descriptors, such as - electronic substituent constants, - electrotopological state indices, -> topological charge indices. - Reactivity indices and - resonance indices are also related to electronic descriptors. [Pg.144]