In a recent paper by Travis Wager et. al. at Pfizer (ACS Chem Neurosci. 2010, 1, DOI: 10.1021/cn100007x), they describe a multiparameter optimization formula for evaluating druglike properties that go beyond the customary rules that have been proposed previously. Typical rules have hard cutoff values that focus on model results between or not exceeding a particular value. The resulting rules score a 1 or 0. The CNS MPO approach uses a summation of values that are continuous number between 1 and 0. Is it possible to implement this method in IJC using a decreasing monotonic function as described? Thanks.
Hi, yes, we are aware of this publication, and do want to be able to support things like this.
We need to implement the "hump" function as a chemical terms expression to allow this to work easily. Its on the plans.
I would also LOVE to see this calculation. It appears that Collaborative Drug gets some of their calculations from you guys (Such as PSA.)
We are working on designing compounds that need to penetrate the blood brain barrier, and getting the CNS MPO number as a molecular property in CDD would be extremely helpful in judging which new analogs to make and test.
Again, referring to the paper by Travis Wager et. al. at Pfizer (ACS Chem Neurosci. 2010, 1, DOI: 10.1021/cn100007x),