Tripos Associates

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. 

R. S. PeatUnan, R. Balducci, A. Rusinko, J. M. SkeU, and K. M. Smith, CONCORD A Program for Generating Three-Dimensional Coordinates, available from Tripos Associates, St. Louis, Mo. 

All molecular modeling studies were performed with the multifaceted molecular modeling software package SYBYL (Tripos Associates Inc., St. Louis, MO). 

Pearlman, R.S. concord User s Manual. Tripos Associates, St. Louis,... 

Pearlman, R.S. Laboratory for Molecular Graphics and Theoretical Modeling, College of Pharmacy, University of Texas at Austin, Austin TX 78712, distributed by Tripos Associates, 1699 South Hanley Rd., St Louis, MO 63144. 

Comb. Libmaker is available in SYBYL from Tripos Associates, 1699 South Hanley Rd., St Louis, MO 63144. 

Sybyl Theory Manual, Version 6.0, St. Louis Tripos Associates (1992). 

Tripos Associates, 1699 Hanley Rd, Suite 303, St. Louis, MO 63144-2913, USA Full molecular modeling package (for applications in inorganic chemistry, see[141)... 

From a procedural standpoint, the start and stop residues of each of the seven helices was first identified by hydropathy analysis by using Kyte-Doolittle19 hydropathy indices. Each of the seven helices was then built individually, essential hydrogens were added, and the peptides were minimized with the Kollman United Atoms force field within the Sybyl software suite (Tripos Associates, Inc.). Typically, steepest descent was used initially as the minimization method (25-50... 

In 1982 Ayerst Laboratories in Montreal became the first company in Canada to install a commercial software tool (the SYBYL suite from Tripos Associates) to help in the development of pharmacophoric models from structure-activity relationships. The installation of the software was the second ever, worldwide, by a company and is a testimonial to the foresight of the director of medicinal chemistry, Dr. Leslie Humber, for having championed its installation. Dr. Adi M. Treasurywala, then an organic chemist with some experience in medicinal chemistry, became the first industrial computational chemist in Canada that year. The use of modeling approaches contributed in a minor but significant way to the discovery of the compound known as Tolrestat, which was an inhibitor of lens aldose reductase. This led to the acknowledgment of Treasurywala as a coinventor of the drug on several patents that were filed in this research area. Approximately in 1983, Ayerst closed down its discovery effort in Canada and moved to Princeton, New Jersey, where an expanded effort in the area of computational chemistry continues. 

Acknowledgments. We gratefully acknowledge the UK Science and Engineering Research Council, the Lister Institute, the Wellcome Trust and Tripos Associates Inc. for hardware and support. PJA is a Royal Society University Research Fellow. The Krebs Institute is a designated centre of the SERC Biomolecular Science. We are very grateful to Andrew Brint, Eleanor Mitchell, Helen Grindley, Elizabeth Ujah, Julie Park, Kiran Kumar and Amanda Mackenzie, all of whom have made contributions to this work. 

Lii J-H, Allinger NL (1992) J Comp Chem 13 1138. The MM3 program can be bought from Tripos Associates of St. Louis, Missouri... 

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. 

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