How accurately can we predict the melting points of drug-like compounds?

ABSTRACT: This article contributes a highly accurate model for predicting the melting points (MPs) of medicinal chemistry compounds. The model was developed using the largest published data set, comprising more than 47k compounds. The distributions of MPs in drug-like and drug lead sets showed that >90% of molecules melt within [50,250]°C. The final model calculated an RMSE of less than 33 °C for molecules from this temperature interval, which is the most important for medicinal chemistry users. This performance was achieved using a consensus model that performed calculations to a significantly higher accuracy than the individual models. We found that compounds with reactive and unstable groups were overrepresented among outlying compounds. These compounds could decompose during storage or measureme

SUBMITTER: Tetko IV 

PROVIDER: S-EPMC4702524 | biostudies-literature | 2014 Dec

REPOSITORIES: biostudies-literature