Biomedical subjects
Publications and source records attributed to LH Hall.
The molecular connectivity indices are shown to be the numerical possibilities of a molecule encountering another identical molecule, derived from the bond accessibilites of each. The meaning of the delta values and the significance of all suppressed X-H bonds is described. A new concept of the meaning of molecular connectivity, built around bimolecular encounter accessibility, is presented.
The electrotopological state (E-state) is presented as a representation of molecular structure useful for definition of a space for chemical structures. This E-state representation provides the basis for chemical database management. The E-state formalism is presented along with its extension to the atom-type E-state. An approach to database organization, using polychlorobiphenyls (PCBs) as examples, reveals the descriptive power of the E-state paradigm. A well-organized chemical database, as described here, may be searched to find structures similar to a target structure with the expectation that such structures may exhibit properties similar to the target. Searches using the atom-type E-state indices are demonstrated with two example drug molecules.
An approach for avoiding the problem of environmental uncertainty is tested using data from the TESPEX experiments. Acoustic data basing is an alternative to the difficult task of characterizing the environment by performing direct measurements and solving inverse problems. A source is towed throughout the region of interest to obtain a database of the acoustic field on an array of receivers. With this approach, there is no need to determine environmental parameters or solve the wave equation. Replica fields from an acoustic database are used to perform environmental source tracking [J. Acoust. Soc. Am. 94, 3335-3341 (1993)], which exploits environmental complexity and source motion.