Chemoinformatics papers
Papers and interesting materials on Chemoinformatics. Opinion is personal and belong to author of post.
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Molecular Informatics is an interdisciplinary journal publishing research on molecular aspects of bioinformatics, cheminformatics, & computer-assisted molecular design.
Calculates the isoelectric point (pI) of a peptide/protein using the Henderson-Hasselbalch equation with the predicted pKa values of its amino acids.
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Machine learning models for chemical retrosynthesis have attracted substantial interest in recent years. Unaddressed challenges, particularly the absence of robust evaluation metrics for performance comparison, and the lack of black-box interpretability, obscure model limitations and impede progress in the field. W
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