COSMOsim: Bioisosteric Similarity Based on COSMO-RS σ Profiles
نویسندگان
چکیده
منابع مشابه
Distillation Simulation with Cosmo-rs
COSMO-RS is a novel and efficient method for the a-priori prediction of thermodynamic properties of mixtures. It is based on unimolecular quantum chemical calculations that provide the necessary information for the evaluation of molecular interactions in liquids. Thus, the method provides an alternative to group contribution methods such us UNIFAC for the true prediction of activity coefficient...
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ژورنال
عنوان ژورنال: Journal of Chemical Information and Modeling
سال: 2006
ISSN: 1549-9596,1549-960X
DOI: 10.1021/ci050464m