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PrognoChem Academic Module presented below is a set of subroutines and scripts developed by us for academic purposes.  The module has a very intuitive graphical interface to facilitate use by organic chemists who may not have a deep knowledge of physical chemistry. Only the ”Acidity” module is activated in the current release. The vast majority of organic compounds contain hydrogen atoms in their structure. Deprotonation, when a molecule loses a proton, is an important step in many complex organic syntheses, and is widely used for further functionalization (such as alkylation). The vast majority of organic compounds contain several hydrogen atoms in their structure which can be replaced. Therefore, it is often difficult to predict which site will be deprotonated first (the most acidic site). The module performs the analysis of the most acidic sites using electronic structure parameters calculated by MarvinBeans (6.2.1+) and GAUSSIAN 09 (or 03) computer programs.

Algorithm

Automated screening for most acidic hydrogen in a given molecule using molecular mechanics and quantum chemistry calculations

PrognoChem Advantages

Neither expensive chemicals nor sophisticated lab equipment are required for the screening process, thus new scientific discoveries can be done by just using a powerful computer and the fully automated quantum chemistry workflows

Auxiliary Software

A combination of ChemAxon Marvin Beans, PrognoChem and Gaussian allows calculations and predictions of molecular structure properties

YStalk051214

PrognoChem Predictions

Below are some examples of molecules with predicted acidity of hydrogens attached to various heavy atoms 

Amphidinolide F precursor

Amphidinolides F is marine natural product isolated from benthic dinoflagellates

(-)-Polycavernoside A precursor

(-)-Polycavernoside A is a toxin from the red alga Polycavernosa tsuda

Leiodermatolide precursor

Leiodermatolide is amarine natural product with potent cytotoxic and antimitotic activity

(-)-13-Oxyingenol precursor

(–)-13-oxyingenol is a diterpenoid isolated from the plants of Euphorbia

Precursor of Fluorinated Indolines

The indoline motif is found in many molecules with diverse biological activity

PrognoChem TEAM

Dr Yury Suleymanov

Dr Ion Chiorescu

Dr Serghei Chercheja

Dumitru Condrea

Andrei Istrati

Dr Mikhail Kabeshov (former member)