Study examines chemists' decision-making processes

Jan 14, 2013 by Angela Herring

(—Though we may not realize it, our minds spend a lot of time dis­carding infor­ma­tion. More like a big-​​box store than a box of choco­lates, life is con­stantly throwing us infor­ma­tion we don't need. Our job is to pri­or­i­tize the infor­ma­tion and use it to make the right decisions.

In an article recently pub­lished in the journal , John Coley, an asso­ciate pro­fessor of psy­chology at North­eastern, and col­lab­o­ra­tors at the Novartis Insti­tutes for Bio­med­ical Research explore this process of choice as it per­tains to drug dis­covery. The find­ings indi­cate a dis­con­nect between our con­scious and sub­con­scious decision-​​making.

For the study, the team of researchers asked 19 chemists to each scan eight batches of 500 chem­ical frag­ments and iden­tify those that seemed most promising for future drug-​​development efforts.

Using those data points, the researchers cre­ated sta­tis­tical models to iden­tify the chem­ical prop­er­ties that each chemist seemed to rely on most. Though they had dozens of para­me­ters to choose from, the chemists only used one or two in the decision-​​making process. Like experts from other fields, which Coley has studied pre­vi­ously, edu­cated med­i­c­inal chemists throw out most of the infor­ma­tion avail­able to them.

The study also asked the chemists to iden­tify the prop­er­ties they relied on to make their deci­sions. Inter­est­ingly, the prop­er­ties they sub­con­sciously relied on for choosing promising chem­ical frag­ments did not match what they con­sciously iden­ti­fied as impor­tant. For example, while the model showed that one chemist may have put a lot of sub­con­scious stock in the size of the frag­ments, she may not have con­sciously iden­tify size as an impor­tant cri­te­rion for frag­ment selec­tion. Even chemists with good track records of suc­cessful drug dis­covery, then, might not be able to explain their achievements.

The models were inde­pen­dently ver­i­fied using accepted methods, so the incon­sis­tency between a chemist's sub­con­scious and con­scious ratio­nale behind deci­sions sug­gest an inter­esting fea­ture of human cog­ni­tion, according to Coley. "It might be that we're making decisions—and even very com­plex ones—without having access to the basis for making those deci­sions," he explained.

This hypoth­esis is con­sis­tent with research from other labs, which, according to the paper's authors, have shown that the "uncon­scious mind is espe­cially good at making com­plex deci­sions and that intro­spec­tion can actu­ally reduce the quality of decisions."

While the group of chemists con­verged on a small set of para­me­ters deemed impor­tant for frag­ment selec­tion, they did not seem to agree on how those para­me­ters should be valued.

This lack of con­sensus, said Peter Kutchukian, a post­doc­toral fellow at NIBR and lead author of the study, shows that med­i­c­inal chem­istry is some­thing like a game of chess. "Just as a master chess player can pre­dict the pos­sible flow of a game, med­i­c­inal chemists project how to gen­erate dif­ferent com­pounds through sev­eral steps or syn­thetic trans­for­ma­tions from a single starting point," Kutchukian said. Dif­ferent chess mas­ters might look at the same chess­board and see dif­ferent paths to win­ning, he added. Like­wise, dif­ferent chemists might look at the same frag­ment and see dif­ferent med­i­c­inal potential.

The findings—which point to the impor­tance of diver­sity among approaches and thought processes—could prove to be a valu­able tool for med­i­c­inal chemists across industry and acad­emia, "Com­pa­nies might con­sider internal edu­ca­tion to high­light other valu­able starting points and train to be open to options," Kutchukian said.

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