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Aim: Combining computational lead optimization diagnostics with analog design and computational approaches for assessing optimization efforts are discussed and the compound optimization monitor is introduced. Methods: Approaches for compound potency prediction are described and a new analog design algorithm is introduced. Calculation protocols are detailed. Results & discussion: The study rationale is explained. Compound optimization monitor diagnostics are combined with a thoroughly evaluated approach for compound design and candidate prioritization. The diagnostic scoring scheme is further extended. Future perspective: Opportunities for practical applications of the integrated computational methodology are described and further development perspectives are discussed.