CAChe
Introduction
Shorten discovery time by using CAChe to model your experiments before making compounds, saving valuable time and increasing your chances of success in the laboratory.
Voted best computational chemistry product by readers of top industry publications, CAChe helps you design and study structures and reactions without having to master computers or quantum mechanical theories. Use CAChe to visualise molecules in stereoscopic 3D, search for conformations, analyse chemical reactivity, and predict properties of compounds - all on your desktop computer.
Integrated QSAR and QSPR
Discover relationships between computer-calculated structure descriptors and any measurable property of interest, including bulk properties of compounds. With structure-activity relationships you can predict property values for any compound, including those lacking experimental data or those that have never been synthesised. Using this approach, you can predict boiling point, toxicity, catalytic activity, acidity and basicity, antibacterial activity, vapor pressure, water solubility, reaction rate constants and many others. CAChe’s ProjectLeader interface comes with these QSAR and QSPR capabilities.
Calibrate models to experiment
CAChe is unique in containing integrated capabilities designed to overcome the approximations inherent in all computer-aided molecular modeling methods. CAChe does this by enabling you to calibrate the results of the computer calculations to experimental data, just as you would calibrate any analytical instrument. You can calibrate any molecular or atomic property, such as ionisation potential, heat of formation, logP, dipole moment, UV-visible, IR absorption frequencies, polymer Tg, and thermodynamic properties as well as structural details such as bond lengths, nonbonded atom distances, bond angles and dihedral angles. As you collect more experimental data, you can incorporate it into your models and increase their accuracy.