Integrating computational lead optimization diagnostics with analog design and candidate selection

Future Science OA
Dimitar Yonchev, Jürgen Bajorath

Abstract

Combining computational lead optimization diagnostics with analog design and computational approaches for assessing optimization efforts are discussed and the compound optimization monitor is introduced. Approaches for compound potency prediction are described and a new analog design algorithm is introduced. Calculation protocols are detailed. 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. Opportunities for practical applications of the integrated computational methodology are described and further development perspectives are discussed.

References

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Software Mentioned

COMO
RDKit
learn
OpenEye
Python Networkx package
scikit
ChEMBL

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