Structure CONCORD generated

A widely used 3D structure generator is CONCORD [131, 132] (for a more detailed description see Chapter II, Section 7.1 in the Handbook). CONCORD is also a rule- and data-based program system and uses a simplified force field for geometry optimization, CONCORD converts structures from 2D to 3D fairly 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],... 

Rusinko A III, J M Skell, R Balducci, C M McGarity and R S Pearlman 1988. CONCORD A. Program fi the Rapid Generation of High Quality 3D Molecular Structures. St Louis, Missouri, The University < Texas at Austin and Tripos Associates. 

Pearlman, D.A. CONCORD rapid generation of high quality approximate 3D molecular structures. Chem. Des. Automat. News. 1987, 2, 1-7. 

Rusinko A III, Skell JM, Balducci R, McGarity CM, Pearlman RS, CONCORD A program for the rapid generation of high quality 3-D molecular structures, The University of Texas at Austin and Tripos Associates, St Louis MO, 1988. 

The polar surface area of a single conformer PSAs is calculated from the global minimum conformation of the molecule (van de Waterbeemd et al. 1996, Clark 1999a). Alternatively the 3D structure of the molecule could be generated by 2D/3D converters like CONCORD (Pearlman 1987 Balducci et al.), or CORINA (Sadowski et al. 1992,1994), followed by energy minimization. Finally, the PSA of the minimized conformation is calculated for example by MOLVOL (Dodd and Theodorou 1991) or other approaches. 

Tel. 614-447-3600, e-mail kpc23 cas.org Three-dimensional structures for over four million compounds from the Chemical Abstracts registry file generated through CONCORD. 

CONCORD. A Program for the Rapid Generation of High Quality Approximate 3-Dimensional Molecular Structures. The University of Texas at Austin and Tripos Inc, St. Louis, MO 63144. 

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