All Alchemy
Alchemy 2000 (we tested Version 2.05) is a graphic interface for running molecular mechanics and semiempirical calculations. Calculations can be done with the built-in Tripos force field or by calling the MM3 or MOPAC programs, which are included with the package. Alchemy is designed by Tripos and sold by SciVision.
Molecules can be built using a two-dimensional sketch mode and are then converted to three-dimensional geometries by the program. It is also possible to build molecules in the three-dimensional mode. Libraries of organic functional groups are available. There is also a protein builder. The user can change the stereochemistry and conformational angles. Conformations are set by allowing the program to slowly change the conformation until the user tells it to stop. The builders can be used to create any organic structure; however, the author did not find it as convenient to work with as some other graphic builders. The screen for setting up external MOPAC jobs was convenient to work with.
The program is able to do systematic or random conformation searches using the Tripos force field. Conformation searches can include up to eight single bonds and two rings.
Output data can be printed or exported to a spreadsheet. The rendering quality is very good. Structures can be rendered and labeled in several different ways. Molecular structures can be saved in several different formats or as image files. The presentation mode allows molecular structures to be combined with text.
The program allows the user to create a database of structures. Calculations can then be run on the whole set of structures. These databases may also be used by some separately sold software packages.
There are a number of separately sold programs designed to interface to Alchemy. SciQSAR is a linear-regression-based QSAR program that interfaces to Alchemy and Chem3D. SciLogP interfaces with Alchemy and Chem3D to predict water-octanol partition coefficients using linear regression and neural networks. SciPolymer interfaces to Alchemy and computes 44 different polymer properties, which include physical properties, electrical properties, optical properties, thermodynamic properties, magnetic properties, gas permeabilities, solubility, and microscopic properties.
Price category: production
Platforms: PC
Contact information: SciVision 128 Spring St. Lexington, MA 02173 (781) 272-4949 http://www.scivision.com/ sales@scivision.com
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