Compoundlikely

Compoundlikely is a term used in chemical informatics to describe a probabilistic score that estimates the feasibility of forming a particular chemical compound from defined starting materials under specified reaction conditions. It is intended as a generic label for a model output that expresses synthetic feasibility or stability propensity.

The score is typically represented as a decimal between 0 and 1, or as a percentile, with higher values indicating greater likelihood. It is produced by predictive models trained on historical reaction data, physicochemical descriptors, and reaction rules. Common input features include molecular fingerprints, reaction templates, functional group compatibility, thermodynamic plausibility, and historical yield trends.

Applications include prioritizing synthetic routes in drug discovery, screening large virtual libraries for synthetically accessible compounds, and informing retrosynthetic planning. In addition, the concept has been adapted to materials science for evaluating the likelihood of forming target intermediates in multi-step syntheses.

Limitations include dependence on the quality and scope of training data, potential biases, and varying definitions across laboratories. There is no universal standard for what constitutes a high or low compoundlikely score, leading to interoperability challenges.

See also: chemical informatics, reaction feasibility, synthetic accessibility, retrosynthesis, machine learning in chemistry.