Troubleshooting unstable molecules in chemical space.

ABSTRACT: A key challenge in automated chemical compound space explorations is ensuring veracity in minimum energy geometries-to preserve intended bonding connectivities. We discuss an iterative high-throughput workflow for connectivity preserving geometry optimizations exploiting the nearness between quantum mechanical models. The methodology is benchmarked on the QM9 dataset comprising DFT-level properties of 133 885 small molecules, wherein 3054 have questionable geometric stability. Of these, we successfully troubleshoot 2988 molecules while maintaining a bijective mapping with the Lewis formulae. Our workflow, based on DFT and post-DFT methods, identifies 66 molecules as unstable; 52 contain -NNO-, and the rest are strained due to pyramidal sp² C. In the curated dataset, we inspect m

SUBMITTER: Senthil S 

PROVIDER: S-EPMC8179589 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature