Integrating computational lead optimization diagnostics with analog design and candidate selection

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.