ИСТИНА

Predicting affinity for halogens of electron-enriched groups in organic molecules – a property related, but not identical to basicity, H bond acceptor strength and nucleophilicity – represents a complementary approach for better characterization of intermolecular interactions in various contexts, including protein-ligand binding. Here, we report SVM and ensemble MLR models of Halogen bond basicity scale pKI2 based on the labeled ISIDA fragment descriptors. These models display good predictive performance (RMSE = 0.45-0.47 pKI2 units) in external cross-validation. Moreover, they are able to reliably estimate stability constants of the complexes of I2 with polyfunctional molecules (RMSE = 0.55). Consensus SVM model is available for the users at our web server infochim.u-strasbg.fr/webserv/VSEngine.html.