Graphical Abstract - Integrating computational lead optimization diagnostics with analog design and candidate selection YonchevDimitar BajorathJürgen 2020 <div>Graphical abstract - </div><div>Integrating computational lead optimization diagnostics with analog design and candidate selection</div><div><br></div><div>Aim: Combining computational lead optimization diagnostics with analog design and prioritization of candidate compounds.</div><div>Computational approaches for assessing optimization efforts are discussed and the compound optimization monitor (COMO) is introduced.</div><div>Methods: Approaches for compound potency prediction are described and a new analog design algorithm is introduced. Calculation protocols are detailed.</div><div>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.</div><div>Future perspective: Protocols for practical applications of the integrated computational methodology are described and further development perspectives are discussed.</div><div><br></div>