General-Purpose Molecular Modeling

Alchemy III Tripos Associates 1699 Hanley Road, Suite 303 St. Louis, MO 63144-2913, U.S.A. 

800-323-2960, 314-647-1099, fax 314-647-9241 (U.S.A.), tel. 44-344-300-144, fax 44-344-360-638 (U.K.), tel. 81-3-3711-1511, fax 81-3-3711-1704 (Japan), e-mail kathy tripos.com Structure building, manipulation. SYBYL energy minimization. Stick, spacefilling, or cylinder (thick bonds) display. Interface to Chemical Abstracts Service registry files. Molfile transfer to SYBYL and Lab Vision. ChemPrint for chemical structure drawing. MM2(87) for PC. Macintosh, PC DOS, and Windows versions. 

CAChe Work System CAChe Scientific Tektronix, Inc. 

Structure building, manipulation. Rigid conformational searching with interface to CAMSEQ/PC. Stick, ball-and-stick, and space-filling display. PC. 

617-491-6862, e-mail sdr mercury.camsci.com Structure building, manipulation. Simple force field and MM2 energy minimization and molecular dynamics. Ball-and-stick and space-filling display. 2D to 3D conversion. ChemDraw for chemical structure drawing. Macintosh II and UNIX workstations. 

Graphical pre- and postprocessor for semiempirical molecular orbital programs extended Hiickel, MOPAC, and ZINDO. Structure building from library of fragments and molecules manipulation. Stick, ball-and-stick, and space-filling display. Orbital, electron density, and electrostatic maps. Reaction energy surfaces. IR and UV spectra. MM2 energy minimization. Dynamics. 

BLogP and BLogW for prediction of octanol/water partition coefficient and water solubility. ProjectLeader for organizing calculations for QSAR. Tektronix-enhanced Macintosh workstation with RISC coprocessor and stereoscopic graphics. GroupServer runs on UNIX servers. WorkSystem runs on Macintoshes. Personal CAChe for a standard Macintosh. PCs under Windows, Power Macintosh, and UNIX workstations. 

London House, London Road South Poynton, Cheshire, SK12 lYP, England, U.K. 

44-0625-871126, fax 44-0625-871128 Structure building, manipulation. Force field minimization. Stick, ball-and-stick, and space-filling display. Sabre for managing a database of 2D chemical structures. Macintosh. PC-Chemmod for structure building, manipulation, energy minimization of molecules with up to 2000 atoms. Stick and space-filling display. PCs. 

Structure building, manipulation. Van der Waals and elearostatic energy minimization by MM2 and MNDO. Stick and ball-and-stick display. Report generation, interface to ChemDraft for 2D chemical structure drawing. Database of optimized structures of 2000 compounds used in the development of the semi-empirical methods in MOPAC and AMPAC. PC. 

Fraser Williams Scientific Systems, Ltd. London House, London Road South Poynton, Cheshire, SK12 lYP, England, U.K. Tel. 44-625-871126, fax 44-625-871128 

An integrated, molecular system for molecular visualization and computation of organic, inorganic, peptide, and polymeric compounds. Stick, ball-and-stick, and space-filling representations. Chem-X/DRAW for 2D and 3D structure drawing. PCs (DOS and Windows) and Macintosh. 

Desktop Molecular Modeller Oxford Electronic Publishing Oxford University Press Walton Street 

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Figure 23 Total number of times three general purpose molecular modeling packages were mentioned in the CJACS and CJWILEY database files during the years 1987—1993. A logarithmic scale is used, to increase the visibility of the bars for the smaller data set.

The active analog approach was originally in the SYBYL program other major general-purpose molecular modeling commercial packages, however, have implemented their own versions of this technique. 

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