REMUS

Overview

REMUS enables searches for 3D similarity within small and medium-sized compound collections. It calculates molecular similarity based on classical Gaussian (colored by pharmacophoric properties) shape descriptions; Handle molecular. Molecules can be treated as flexible by automatically generated conformers (Conformator). The resulting conformers are finetuned in the alignment step. REMUS employs a brand-new step-limited BFGS numerical optimizer. Users can visually explore molecular alignments and perform them semi-automated by RMSD-fit of user-specified atom pairs.

Software Availability

REMUS is freely available for non-commercial and academic users for Linux as part of our NAOMI ChemBio Suite. To download REMUS, register at https://software.zbh.uni-hamburg.de. Non-academic users can get an evaluation license free of charge. Only minimal setup steps are required to run REMUS. All feedback (software.zbh(at)uni-hamburg.de) is highly appreciated.