Scaffold hopping is an approach used to discover new chemical classes by replacing a portion (the scaffold) of a known compound, while preserving the remaining chemical groups, under the assumption that they are important for biological activity. For example, in peptidomimetic efforts, certain ...
Scaffoldhoppingtoolssuchasisostericringreplacementincluding1,3nitrogenshiftandcyclicimine–amideisosterism,butalso ringopeningandringclosureapproaches,functionalgroupisosterism,reversionoffunctionalgroups,chainshortening,chain lengthening,andscaffoldsdeliveredbynaturalproducts,havebecomeapermanentfixtureoftheinnovatio...
Scaffold Hopping with Virtual Screening from IP3 to a Drug‐Like Partial Agonist of the Inositol Trisphosphate Receptorcalciumchemical toolsinositol trisphosphateIP3 receptorvirtual screeningInositol 1,4,5-trisphosphate (IP3) is a universal signalling molecule that releases calcium from stores within cells ...
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization. - mdcao/REINVENT4
Abstract The discovery of novel ligand chemotypes allows to explore uncharted regions in chemical space, thereby potentially improving synthetic accessibility, potency, and the drug-likeness of molecules. Here, we demonstrate the scaffold-hopping ability of the new Weighted Holistic Atom Localization and ...
Natural products offer unexplored molecular frameworks for the development of chemical leads and innovative drugs. However, the structural complexity of natural products compared with synthetic drug-like molecules often limits the scaffold hopping potent
Natural products offer unexplored molecular frameworks for the development of chemical leads and innovative drugs. However, the structural complexity of natural products compared with synthetic drug-like molecules often limits the scaffold hopping potent
Certainly, molecular scaffolds are firmly bound to general concepts in drug discovery, such as “privileged structures” [33] and “scaffold hopping” [34]. There are different ways to generate scaffolds of compound databases systematically and consistently that have been extensively reviewed by ...
Molecular descriptors encode a variety of molecular representations for computer-assisted drug discovery. Here, we focus on the Weighted Holistic Atom Localization and Entity Shape (WHALES) descriptors, which were originally designed for scaffold hopping
Besides, various in silico tools were em-ployed for the prediction of novel scaffolds from lefamulin using scaffold hopping technique fol-lowed by evaluation with various in silico parameters viz., ADME, synthetic accessibility and PAINS. Results: Based on the similarity and target prediction studies...