AutoGraph: Autonomous Graph-Based Clustering of Small-Molecule Conformations. - Kiyoto Aramis Tanemura; Susanta Das; Kenneth M. Merz Jr. (J. Chem. Inf. Model., 2021)

Rapid and Automated Ab Initio Metabolite Collisional Cross Section Prediction from SMILES Input. - Susanta Das; Laleh Dinpazhoh; Kiyoto Aramis Tanemura; Kenneth M. Merz Jr. (J. Chem. Inf. Model., 2023)

Molecular Gas-Phase Conformational Ensembles. - Susanta Das; Kenneth M. Merz Jr. (J. Chem. Inf. Model., 2024)