8 citations · 10 across the 2 of their papers we have counts for
3 papers
An efficient graph generative model for navigating ultra-large combinatorial synthesis libraries
Aryan Pedawi, Pawel Gniewek, Chaoyi Chang +2
Virtual, make-on-demand chemical libraries have transformed early-stage drug discovery by unlocking vast, synthetically accessible regions of chemical space. Recent years have witn…
Sequence-guided protein structure determination using graph convolutional and recurrent networks
Po-Nan Li, Saulo H. P. de Oliveira, Soichi Wakatsuki +1
Single particle, cryogenic electron microscopy (cryo-EM) experiments now routinely produce high-resolution data for large proteins and their complexes. Building an atomic model int…
Kinematic Flexibility Analysis: Hydrogen Bonding Patterns Impart a Spatial Hierarchy of Protein Motion
Dominik Budday, Sigrid Leyendecker, Henry van den Bedem
Elastic network models (ENM) and constraint-based, topological rigidity analysis are two distinct, coarse-grained approaches to study conformational flexibility of macromolecules.…