6 citations · 10 across the 4 of their papers we have counts for
4 papers
AI-aided multiscale modeling of physiologically-significant blood clots
Yicong Zhu, Changnian Han, Peng Zhang +5
We have developed an AI-aided multiple time stepping (AI-MTS) algorithm and multiscale modeling framework (AI-MSM) and implemented them on the Summit-like supercomputer, AIMOS. AI-…
In-Pocket 3D Graphs Enhance Ligand-Target Compatibility in Generative Small-Molecule Creation
Seung-gu Kang, Jeffrey K. Weber, Joseph A. Morrone +3
Proteins in complex with small molecule ligands represent the core of structure-based drug discovery. However, three-dimensional representations are absent from most deep-learning-…
Dynamics-based peptide-MHC binding optimization by a convolutional variational autoencoder: a use-case model for CASTELO
David Bell, Giacomo Domeniconi, Chih-Chieh Yang +3
An unsolved challenge in the development of antigen specific immunotherapies is determining the optimal antigens to target. Comprehension of antigen-MHC binding is paramount toward…
CASTELO: Clustered Atom Subtypes aidEd Lead Optimization -- a combined machine learning and molecular modeling method
Leili Zhang, Giacomo Domeniconi, Chih-Chieh Yang +3
Drug discovery is a multi-stage process that comprises two costly major steps: pre-clinical research and clinical trials. Among its stages, lead optimization easily consumes more t…