Simplex Pro

Similarity Manager

FlowReact

Simplex Pro is an easy to use software, developed by ComGrid Ltd., that offers chemists a method for faster optimization of chemical reactions using mathematical calculations. During this type of optimization process, chemists modify values of numerical experimental parameters (e.g. temperature, pressure, retention time and concentration degree) in an attempt to find those parameters where, in certain regards (like yield or conversion), the reaction produces the best result.

The Similarity Manager is a desktop Windows application developed to provide a simple and quick solution for handling of the structural similarity and diversity of moderately large virtual compound sets. The Similarity Manager calculates the most common similarity indices which quantify the structural diversity of the compound set: the program defines the TAT (Total Average Tanimoto) and NAT ( Nearest Average Tanimoto) indices also, includes a novel diverse selection algorithm that has been developed to accelerate the time-consuming selection procedure without relaxing the diversity of the selected subset, and able to perform quick analogue serch on base of structural fingerprints.

The FlowReact Database is the world\'s first online, fully searchable database specializing in flow chemistry reactions. Users can carry out an advanced search of 2000 organic chemistry reactions, which have been performed on flow reactors. The database features reaction parameters not typically utilized by the usual chemical searching tools. You can search flow reactions by reaction parameters (e.g. catalyst, pressure, temperature, residence time), results (e.g. yield, analytics), or chemical structures of the reagents and the products.