Graphical Abstract - Integrating computational lead optimization diagnostics with analog design and candidate selection
figureposted on 27.02.2020 by Dimitar Yonchev, Jürgen Bajorath
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Graphical abstract -
Integrating computational lead optimization diagnostics with analog design and candidate selection
Aim: Combining computational lead optimization diagnostics with analog design and prioritization of candidate compounds.
Computational approaches for assessing optimization efforts are discussed and the compound optimization monitor (COMO) is introduced.
Methods: Approaches for compound potency prediction are described and a new analog design algorithm is introduced. Calculation protocols are detailed.
Results & discussions: The study rationale is explained. COMO diagnostics are combined with a thoroughly evaluated approach for compound design and candidate prioritization. The diagnostic scoring scheme is further extended.
Future perspective: Protocols for practical applications of the integrated computational methodology are described and further development perspectives are discussed.