A Cheminformatics Analysis of Substituents in Bioactive Molecules and their Bioisosteric Replacement Network
submitted
Download list of 200 common substituents with their bioisosteric analogs in SMILES format bioisosteric-substituents.txt.
Database of 4 million medicinal chemistry relevant ring systems
Journal of Chemical Information and Modelling, 64, 4, 1245-1250 (2024)
Download database of 3,931,782 ring systems in SMILES format rings.zip.
Ring replacement recommender: Ring modifications for improving biological activity
European Journal of Medicinal Chemistry, 238, 114483 (2022)
Download list of bioisosteric ring replacements in SMILES format rrr-data.txt.
Substituents of life: The most common substituent patterns present in natural products
Bioorganic & Medicinal Chemistry, 54,116562 (2022)
Download list of the most common substituents present in natural products npsubstituents.txt.