Fig. 1

A schematic representation of the dimorphite-DL approach. Each ionizable moiety is associated with a pK_a range (range_PKA) defined by three parameters: µ, σ, and n. The user specifies a pH range (range_pH) and pK_a precision factor (n; default: 1.0). The mean (µ) and standard deviation (σ) associated with each moiety are derived from the database of small molecules with experimentally characterized pK_a values. If range_PKA is entirely less than range_pH, dimorphite-DL outputs a deprotonated molecule. If range_PKA is entirely greater than range_pH, dimorphite-DL outputs a protonated molecule. If range_PKA and range_pH overlap, dimorphite-DL outputs both deprotonated and protonated molecules