Agustin Kruel

发表

AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2

M. Head, G. Phillips, Qiu Zhang, 2023, J. Chem. Inf. Model..

Integrated data-driven and experimental approaches to accelerate lead optimization targeting SARS-CoV-2 main protease

Mowei Zhou, Neeraj Kumar, Katherine J. Schultz, 2023, Journal of Computer-Aided Molecular Design.

Scaffold-Based Multi-Objective Drug Candidate Optimization

Neeraj Kumar, Agustin Kruel, Andrew D. McNaughton, 2022, arXiv.org.

Native Mass Spectrometry Dissects the Structural Dynamics of an Allosteric Heterodimer of SARS-CoV-2 Nonstructural Proteins

G. Babnigg, Neeraj Kumar, N. Maltseva, 2024, Journal of the American Society for Mass Spectrometry.