"Freedom of design" in chemical compound space: towards rational in silico design of molecules with targeted quantum-mechanical properties.

ABSTRACT: The rational design of molecules with targeted quantum-mechanical (QM) properties requires an advanced understanding of the structure-property/property-property relationships (SPR/PPR) that exist across chemical compound space (CCS). In this work, we analyze these fundamental relationships in the sector of CCS spanned by small (primarily organic) molecules using the recently developed QM7-X dataset, a systematic, extensive, and tightly converged collection of 42 QM properties corresponding to ≈4.2M equilibrium and non-equilibrium molecular structures containing up to seven heavy/non-hydrogen atoms (including C, N, O, S, and Cl). By characterizing and enumerating progressively more complex manifolds of molecular property space-the corresponding high-dimensional space defined by the properti

SUBMITTER: Medrano Sandonas L 

PROVIDER: S-EPMC10566466 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature