Quantitative Structure-Price Relationships (QS$R) Modeling and the Development of Economically Feasible Drug Discovery Projects.

In recent years, the field of quantitative structure-activity/property modeling (QSAR/QSPR) has developed into a stable technology capable of reliably predicting new bioactive molecules. With the availability of inexpensive commercial sources of both synthetic chemicals and bioactivity assays, a cheminformatics-savvy scientist can readily establish a virtual drug discovery enterprise. Not only a skilled computational chemist can develop a computer-aided drug discovery pipeline, but also acquire or have them made inexpensively for economic screen of desired on-target activity, critical off-target effects and essential drug-likeness properties. As part of our drug discover pipeline, a novel machine-learning model was built to relate chemical structures of synthetically accessible molecules to their prices, which was trained from our 'in-stock' and 'made-on-demand' diverse chemical entities, ranging in price from 20 to 10,000+ USD. This novel model is encoded as QS$R meaning here Quantitative Structure-Price Relationship.