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Constrained search of conformational hyperspace (1989)

Dammkoehler, Richard A. ; Karasek, Steven F. ; Shands, E. F. Berkley ; [et al.]

Springer

Journal of computer aided molecular design 3 (1989), S. 3-21

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ISSN: 1573-4951

Keywords: Pharmacophore ; Systematic search ; Active analog approach ; Angiotensin converting enzyme ; Active site geometry

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Summary We introduce a new method for determining pharmacophore or active site geometries by analysis of the structures of a series of active compounds. The method, constrained search, and the key concepts on which it is based, is described and illustrated by its application to 28 potent inhibitors of angiotensin-converting enzyme (ACE). The data set is one utilized by Mayer et al. [J. Comput.-Aided Mol. Design, 1 (1987) 3–16] to determine a unique geometry for the active site. Our experiment validated the previously reported results, obtained by a systematic search, while reducing the computer time requirement by more than two orders of magnitude. The experiment also identified a previously unrecognized alternative active site geometry for the ACE series.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF01590992

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Orbital electronegativity and analytical representation of atom valence state energyDedicated to the memory of Prof. Alojzy Golebiewski (1989)

Labanowski, Jan K. ; Dammkoehler, Richard A. ; Motoc, Ioan

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 10 (1989), S. 1016-1030

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ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: An analytical representation of atom valence state energy (E(nj), j = 1,…4; E(nj) is a nonlinear function of orbital occupancy numbers nj) is proposed and explicitly derived for H—Ar; the values of electronegativity calculated based on E(nj) agree within truncation error with those of Hinze and Jaffe. However, in our representation, orbital electronegativity χ and hardness parameters η of a given orbital always include nonlinear contributions from other orbitals, hence accounting for their influence on χ and η. An atomic charge calculation procedure based on E(nj) is also described and shown to perform well.

Additional Material: 5 Tab.