fsoa-2019-0131GA.pdf (952.89 kB)
Graphical Abstract - Integrating computational lead optimization diagnostics with analog design and candidate selection
figureposted on 2020-02-27, 11:51 authored by Dimitar Yonchev, Jürgen Bajorath
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.