Abstract
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.
Highlights
Introduction of FreeWilson theory for quantitative structure–activity relationship modeling.23
compound optimization monitor (COMO) determines if significant potency variations among existing analogs (EAs) and increases in potency are observed during Lead optimization (LO)
COMO was originally designed as a diagnostic approach to aid in the evaluation of LO efforts by combining quantitative assessments of chemical saturation and structure–activity relationships (SARs) progression
Summary
Combining computational lead optimization diagnostics with analog design and computational approaches for assessing optimization efforts are discussed and the compound optimization monitor is introduced
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