Combining the Power of J Coupling and DP4 Analysis on Stereochemical Assignments: The J-DP4 Methods

A systematic study to include J couplings into DP4 formalism (J-DP4) led to the development of three alternative strategies. The dJ-DP4 (direct) approach involves a new DP4-like equation including an additional probability term given by J. The iJ-DP4 (indirect) approach explores the original DP4 method with a restricted conformational search. Despite both strategies performing better than DP4, their combined use (iJ/dJ-DP4) provided the best results, with a 2.5-fold performance improvement at similar or lower computational cost.This research was supported by UNR (BIO 316 and BIO 500), ANPCyT (PICT-2016-0116), and CSIC (ref. 201780I047). N.G. thanks CONICET and CEI Canarias for the awarding of fellowships.Peer Reviewe