CORINA

After generating the entire ring system of the molecule, CORINA uses a reduced force field to optimise the ring geometries. Two simplifications lead to this so-... 

For acyclic fragments and molecules, the principle of longest pathways has been implemented in CORINA (sec Figure 2-95) i.e., since no ch configuration is specified, all torsions arc set to anti in order to minimize steric interactions. 

Figure 2-100. CORINA-generated 3D molecular model of a fullerene dendrlmer with 1278 atoms (762 non-hydrogen atoms).

Figure 2-106. Ring teinplates foc a saturated siy-inernbei ed cing and a six-ineinbeced ring with one double bond as implemented in the ring conformation table of the 3D structure generator CORINA.

Figure 2-137. Screenshot of the 3D structure viewer and download options for the 3D structure generated on the CORINA web interface.

The first task was the aeation of large 3D chemical structure databases. By devising so-called fast Automatic 3D model builder, software such as the CORINA [27, 28] and CONCORD [29, 30] programs resulted in a boom in 3D database development (see Section 2.9 in this book and Chapter II, Section 7.1 in the Handbook). A subsequent step was the development of fast... 

Two of the widely used programs for the generation of 3D structures are CONCORD and CORINA. CONCORD was developed by Pearlman and co-workers (17, 18] and is distributed by TRIPOS (19). The 3D-structure generator CORINA originates from Gasteiger s research group [20-23] and is available from Molecular Networks [24],... 

CORINA is available from Molecular Networks GmbH, Nagelsbachstr. 25,... 

A descriptor for the 3D arrangement of atoms in a molceulc can be derived in a similar manner. The Cartesian coordinates of the atoms in a molecule can be calculated by semi-empirical quantum mechanical or molecular mechanics (force field) methods, For larger data sets, fast 3D structure generators are available that combine data- and rule-driven methods to calculate Cartesian coordinates from the connection table of a molecule (e.g., CORINA [10]). 

This coding is performed in three steps (cf Chapter 8) First the 3D coordinates of the atoms arc calculated using the structure generator CORINA (COoRdlNAtes). Subsequently the program PETRA (Parameter Estimation for the Treatment of Reactivity Applications) is applied for calculating physicochemical properties such as charge distribution and polarizability. The 3D information and the physicochemical atomic properties are then used to code the molecule. 

Figure 10.M7. 3D structures of the reactants and products of Figure 10.3-16b as obtained by the 3D structure generator CORINA.

The structure database has been enriched with the 3D structures of all compounds as generated by the 3D structure generator CORINA (sec Section 2.9,... 

Miller NT, Feisbush B, Corina K, Powers-Lee S, Karger BL (1985) Anal Biochem 148 510... 

Corina and coworkers24b also gave the ten ion listings for the El mass spectra of CH3S02CH2C0R (R = —CH2CH2COOCH3, —(CH2) COCH2Cl or —(CH2)14CH3) in context of their studies on the GC and GC/MS of various methane thiolsulphonates. 

Akhtar M, DL Corina, SL Miller, AZ Shyadehi (1994) Incorporation of label from into acetate during side-chain cleavage catalyzed by cytochrome P-450j7 (17a-hydroxylase-17,20-lyase). J Chem Soc Perkin Trans T. 263-267. 

Shyadehi AZ, DC Lamb, SL Kelly, DE Kelly, W-H Schunck, JN Wright, D Corina, M Akhtar (1996) The mechanism of the acyl-carbon bond cleavage reaction catalyzed by recombinant sterol 14a-demethyl-ase of Candida albicans (other names are lanosterol 14a-demethylase, P-450]4p, and CYP51). J Biol Chem 271 12445-12450. 

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