{In the|Within the|Inside the} discovery {process|procedure|method|approach|course of action} of new drugs {and the|and also the|as well as the|along with the|plus the} {development|improvement} of novel therapies in medicine, computational modeling {is a|is really a|is actually a|can be a|is often a|is usually a} complementary tool for the {design|style|design and style} of new molecules by predicting {for example|for instance|as an example|by way of example|one example is} their solubility in {different|various|distinct|diverse|unique|distinctive} solvents. {Here|Right here}, we benchmarked {several|a number of|numerous|many|various|quite a few} computational {methods|techniques|strategies|approaches|procedures|solutions} to calculate the partition coefficients of a diverse set of 161 organic molecules with experimental logP values obtained {from the|in the} literature. {In general|Generally|Normally}, density functional theory {methods|techniques|strategies|approaches|procedures|solutions} yielded {the best|the very best|the most effective|the top|the ideal|the most beneficial} correlations and {lower|reduce|reduced|decrease} {average|typical} deviations. {Although|Even though|Though|Despite the fact that|While} {results|outcomes|final results|benefits} are obtained {faster|quicker|more quickly|more rapidly} with semiempirical and molecular mechanics methodologies, these {methods|techniques|strategies|approaches|procedures|solutions} yielded {higher|greater|larger} {average|typical} deviations and {lower|reduce|reduced|decrease} correlation coefficients than hybrid density functional theory {methods|techniques|strategies|approaches|procedures|solutions}. We {recommend|suggest|advise|advocate|propose} {the use of|the usage of} an empirical formula to {correct|right|appropriate} the calculated values with {each|every|each and every|every single} methodology tested. 2417920-98-8 Chemical name DMT-2′-O-MOE-rA(Bz) phosphoramidite custom synthesis PMID:23551549
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