Welcome to the DeepRXN Platfrom

Overview

DeepRXN is a specialized platform designed to advance the integration of deep learning into chemoinformatics, hosting predictive chemoinformatics software and public chemical reaction databases. Its unique focus on representing chemical reactions through elementary step reactions offers numerous advantages, with applications spanning reaction prediction, synthetic planning, atmospheric chemistry, drug design, and beyond. This innovative perspective holds the potential to reshape and elevate various aspects of chemical research and applications within a singular framework.

Open Access Softwares and Databases

DeepRXN grants public access to vast chemical reaction datasets and provides the community with advanced deep learning-based reaction prediction software.

A database of polar mechanistic reactions with over 100,000 verified reactions.

Database of Polar Reactions
Interpretable Chemistry

DeepRXN formulates chemical reactions as a chain of mechanistic steps. This leads to a unique capability in generating interpretable pathways to several target compounds inculding all the byproducts.

Unbalanced Overall Transformation from US Patent Office data set:

CSC1=C(C=CC=C1)OCCO.O=S(Cl)Cl>>CSC1=C(C=CC=C1)OCCCl


DeepRXN provides the interpretable three-step mechanistic pathway for the transformation above with balanced steps including all the byproducts:

CSC1=C(C=CC=C1)OCC[OH:10].[O:21]=[S:20](Cl)Cl>>CSC1=C(C=CC=C1)OCC[OH+:10][S:20]([O-:21])(Cl)Cl 10=20;20,21=21

CSC1=C(C=CC=C1)OCC[OH+][S:20]([O-:10])([Cl:21])Cl>>CSC1=C(C=CC=C1)OCC[OH+][S:20](=[O:10])Cl.[Cl-:21] 10=20;20,21=21

CSC1=C(C=CC=C1)OC[CH2:20][OH+:21]S(=O)Cl.[Cl-:10]>>CSC1=C(C=CC=C1)OC[CH2:20][Cl:10].[OH:21]S(=O)Cl 10=20;20,21=21