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Solubility is a vital parameter in many different scenarios like for the direct question

“will compound A dissolve in solvent B?” to questions such as “what is the toxicity of a substance?”[1],“what environmental impacts may a substance have?”[2], and “how sensitive are humans to a particular odor?”[3]. As a result, many industries have an interest in determining solubility at an early stage in molecular discovery and development, as well as in later stages of chemical and product formulation. Some may even wish to optimize a molecular design to maximize or minimize solubility depending on the use case [4]. As a result, the computational prediction of solubility is an attractive idea as no chemicals are required to be used. Hence, many predictions can be run in parallel at minimal cost in terms of human research time, chemical usage and chemical disposal. Computational methods, therefore, offer the potential to …