1 citations · 1 across the 1 of their papers we have counts for
3 papers
FragmentRetro: A Quadratic Retrosynthetic Method Based on Fragmentation Algorithms
Yu Shee, Anthony M. Smaldone, Anton Morgunov +2
Retrosynthesis, the process of deconstructing a target molecule into simpler precursors, is crucial for computer-aided synthesis planning (CASP). Widely adopted tree-search methods…
A Model-Centric Review of Deep Learning for Protein Design
Gregory W. Kyro, Tianyin Qiu, Victor S. Batista
Deep learning has transformed protein design, enabling accurate structure prediction, sequence optimization, and de novo protein generation. Advances in single-chain protein struct…
CardioGenAI: A Machine Learning-Based Framework for Re-Engineering Drugs for Reduced hERG Liability
Gregory W. Kyro, Matthew T. Martin, Eric D. Watt +1
The link between in vitro hERG ion channel inhibition and subsequent in vivo QT interval prolongation, a critical risk factor for the development of arrythmias such as Torsade de P…