The scoring function, 𝑆(𝑥) ∈ [0, 1] offers complete flexibility in the defined properties to optimize, including topological polar surface area (TPSA), molecular weight (MW), number of hydrogen bond donors (HBD), molecular docking score, and custom QSAR models. In this work, 𝑆(𝑥) is formulated as a weighted geometric mean given in equation 4: