Method filter: R-group replacement

Finding Spirocyclic and Strongly sp3 Cores as Scaffold and R-group Replacements
We show how Spark™ can focus searches on sp3 rich fragments to achieve compound designs with improved properties
R-Group replacement
Find novel, biologically relevant R-Groups for your molecules
Evidence-based successful example of a structure-based approach for the prediction of designer fentanyl-like molecules
Emerging Trends in Drugs, Addictions, and Health | 2024 Giuseppe Floresta, Valeria Catalani, Vincenzo Abbate,Evidence-based successful example...
Integrated computational approaches for designing potent pyrimidine-based CDK9 inhibitors: 3D-QSAR, docking, and molecular dynamics simulations
Computational Biology and Chemistry | 2024 Iffat Habib, Tahir Ali Chohan, Talha Ali Chohan, Fakhra Batool, Umair Khurshid, Anjum Khursheed,...
In Silico Identification of Novel Derivatives of Rifampicin Targeting Ribonuclease VapC2 of M. tuberculosis H37Rv: Rifampicin Derivatives Target VapC2 of Mtb H37Rv
Molecules | 2023 Maurya, S., Jain, A., Rehman, M.T., Hakamy, A., et al.; In Silico Identification of Novel Derivatives of Rifampicin Targeting...
Rational designing of quinazolin-4(3H)-one based ALR2 inhibitors: Synthesis and biological evaluation
Journal of Molecular Structure | 2022 Priyanka Bhandu, Himanshu Verma, Manmeet Singh, Manoj Kumar, et al., Rational designing of quinazolin-4(3H)-one...