Abstract

Computational Prediction of Synthetic Accessibility of Organic Molecules with Ambit-Synthetic Accessibility Tool

Author(s): Nikolay Kochev, Svetlana Avramova, Plamen Angelov and Nina Jeliazkova

The wide use of computer assisted synthesis design nowadays as well as many newly developed de novo design methods applied to large chemical structure databases necessitate subsequent synthesis of the compounds. In addition to the desired physicochemical properties and biological activities, the target compounds must be synthetically accessible under real laboratory conditions. In this context we present a model for computational prediction of the synthetic accessibility (SA) using four weighted molecular descriptors, representing different structural and topological features, combined by an additive scheme. The components of SA modeling function are examined and the results from the comparison of our model with data from other methods are presented. The method for theoretical prediction of SA is implemented within open source software tool Ambit-SyntheticAccessibility (Ambit-SA).