document: Chemical information based scaling of molecular descriptors : a universal chemical scale for library design and analysis Scaling is a difficult issue for any analysis of chemical properties or molecular topology when disparate descriptors are involved . To compare properties across different data sets , a common scale must be defined . Using several publicly available databases -LRB- ACD , CMC , MDDR , and NCI -RRB- as a basis , we propose to define chemically meaningful scales for a number of molecular properties and topology descriptors . These chemically derived scaling functions have several advantages . First , it is possible to define chemically relevant scales , greatly simplifying similarity and diversity analyses across data sets . Second , this approach provides a convenient method for setting descriptor boundaries that define chemically reasonable topology spaces . For example , descriptors can be scaled so that compounds with little potential for biological activity , bioavailability , or other drug-like characteristics are easily identified as outliers . We have compiled scaling values for 314 molecular descriptors . In addition the 10th and 90th percentile values for each descriptor have been calculated for use in outlier filtering
doc_bio_tags: B I I I O B I O O B I I O B I O O O O O O O O O O O B I O B I O O O O O O O O O O O B I O O O O O O O O O O O O B O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O B I O B I O O O O O O O O O O O B I O O O O O O O O O O O O O O O O O O O O O B I O B O O O O O O O O O B O O O O O O O O B I O O O O O O O O O O O O O O O O O O O O