How Accurately Can We Predict the Melting Points of Drug-like Compounds?
نویسندگان
چکیده
منابع مشابه
How Accurately Can We Predict the Melting Points of Drug-like Compounds?
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 molecul...
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ژورنال
عنوان ژورنال: Journal of Chemical Information and Modeling
سال: 2014
ISSN: 1549-9596,1549-960X
DOI: 10.1021/ci5005288