ArticleACS omega2018
Computational Assessment of Chemical Saturation of Analogue Series under Varying Conditions.
Article in ACS omega, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
What it found
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Who cites it
5 citing papers in PubMed.
- Automatic Identification of Analogue Series from Large Compound Data Sets: Methods and Applications.Molecules (Basel, Switzerland) · 2021Review
- From SAR Diagnostics to Compound Design: Development Chronology of the Compound Optimization Monitor (COMO) Method.Molecular informatics · 2020Article
- DeepCOMO: from structure-activity relationship diagnostics to generative molecular design using the compound optimization monitor methodology.Journal of computer-aided molecular design · 2020Article
- Synthesis of new Pro-PYE ligands as co-catalysts toward Pd-catalyzed Heck-Mizoroki cross coupling reactions.RSC advances · 2019Article
- Finding Constellations in Chemical Space Through Core Analysis.Frontiers in chemistry · 2019Article
Corrections and comments
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Assessing the degree to which analogue series are chemically saturated is of major relevance in compound optimization. Decisions to continue or discontinue series are typically made on the basis of subjective judgment. Currently, only very few methods are available to aid in decision making. We further investigate and extend a computational concept to quantitatively assess the progression and chemical saturation of a series. To these ends, existing analogues and virtual candidates are compared in chemical space and compound neighborhoods are systematically analyzed. A large number of analogue series from different sources are studied, and alternative chemical space representations and virtual analogues of different designs are explored. Furthermore, evolving analogue series are distinguished computationally according to different saturation levels. Taken together, our findings provide a basis for practical applications of computational saturation analysis in compound optimization.
Identifiers
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Registered trials
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