Разработка схемы
синтеза - компьютерные программы:
- Building
the Shortest Synthesis Route - This article,
published in CHEMTECH in 1998, is a nice introduction to
the field of Computer-Assisted Organic Synthesis. В
статье приведён общий обзор по
использованию компьютеров для
разработки оптимальной схемы
синтеза.
- LHASA Group at
Harvard University - LHASA - одна из
первых программ для
ретросинтетического анализа.
На сайте также доступна
система DEREK для прогноза
токсикологических данных.
Available for Silicon Graphics/Irix, and Linux. Initially
developed at Harvard by E. J. Corey.
- CMBI: LHASA
- Detailed description about the inner workings of LHASA
from the CMBI -
Centre for Molecular and Biomolecular Informatics at the
Netherlands.
- OSET - Organic
Synthesis Exploration Tool - Free software for
computer-assisted organic synthesis, intended mainly for
use in education. Applet-based. Source code available.
- SYNGEN
- Synthesis Generator, Hendrickson's program. Focuses in
the shortest routes and uses a generalized view of
reactions and functional groups. SynGen
is a program for automatic synthesis generation which
focuses on the shortest, most economical routes. Uses a
generalized model of organic reactions and functionality
to simplify the problem space. Macintosh beta version
available for download.
- SYNCHEM
- Developed by Gelernter at Sunny Brook University, NY.
Program for the non-interactive (i.e. without user
intervention) discovery of synthetic routes. Information
and examples about its inner workings.
- TORVS
Research Team - Software for reaction prediction,
synthesis design, classification of organic reactions,
chemical information, calculation of 3D coordinates, and
calculation of physicochemical parameters.
- Computer-Aided
Design in Chemistry - Includes, among other things, CAMEO,
Jorgensen's program for the prediction of the mechanism
and products of an organic reaction given the starting
materials and conditions. Available for Mac, UNIX
(SGI/IRIX, IBM/AIX), VAX/VMS, and an applet demo version.
Also on this site, software for molecular mechanics,
Monte Carlo simulations, structure drawing and
visualization.
- Afferent
- Tools for tracking the information associated with
combinatorial libraries and parallel medicinal chemistry
syntheses.
- Automatic Organic
Chemical Reactions - A program based on a
mathematical representation of organic synthesis that
generates all products of a synthesis on an input of
organic compounds.
- CAChe molecular
modeling software for experimental chemists -
Experimental chemists use CAChe to view and predict 3D
molecular structure, to predict properties and to analyze
the relationship between structure and properties or
structure and reactivity. CAChe is a tool for medicinal,
polymer, process and synthetic chemists.
- Expereact: Electronic
Laboratory Notebook - Laboratory management program
that includes functions for stock keeping, a laboratory
notebook, and search tools for products or reactions
records. User guide, screen shots, and demo available.