New in silico tools to predict biological affinities for input structures are presented. The tools are implemented in the DRUDIT (DRUgs DIscovery Tools) web service. The DRUDIT biological finder module is based on molecular descriptors that are calculated by the MOLDESTO (MOLecular DEScriptors TOol) software module developed by the same authors, which is able to calculate more than one thousand molecular descriptors. At this stage, DRUDIT includes 250 biological targets, but new external targets can be added. This feature extends the application scope of DRUDIT to several fields. Moreover, two more functions are implemented: the Multi-Target and On/Off-Target tasks. These tools applied to input structures allow for predicting the polypharmacology and evaluating the collateral effects.

DRUDIT, Web-Based DRUgs DIscovery Tools to Design Small Molecules as Modulators of Biological Targets

Mannino, Giuseppe;
2019

Abstract

New in silico tools to predict biological affinities for input structures are presented. The tools are implemented in the DRUDIT (DRUgs DIscovery Tools) web service. The DRUDIT biological finder module is based on molecular descriptors that are calculated by the MOLDESTO (MOLecular DEScriptors TOol) software module developed by the same authors, which is able to calculate more than one thousand molecular descriptors. At this stage, DRUDIT includes 250 biological targets, but new external targets can be added. This feature extends the application scope of DRUDIT to several fields. Moreover, two more functions are implemented: the Multi-Target and On/Off-Target tasks. These tools applied to input structures allow for predicting the polypharmacology and evaluating the collateral effects.
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Lauria, Antonino; Mannino, Salvatore; Gentile, Carla; Mannino, Giuseppe; Martorana, Annamaria; Peri, Daniele
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2318/1729473
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