330 citations · 2.7k across the 74 of their papers we have counts for
4 papers · 1 filter
ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design
Keir Adams, Kento Abeywardane, Jenna Fromer +1
Engineering molecules to exhibit precise 3D intermolecular interactions with their environment forms the basis of chemical design. In ligand-based drug design, bioisosteric analogu…
Procedural Synthesis of Synthesizable Molecules
Michael Sun, Alston Lo, Minghao Guo +3
Designing synthetically accessible molecules and recommending analogs to unsynthesizable molecules are important problems for accelerating molecular discovery. We reconceptualize b…
Effective Protein-Protein Interaction Exploration with PPIretrieval
Chenqing Hua, Connor Coley, Guy Wolf +2
Protein-protein interactions (PPIs) are crucial in regulating numerous cellular functions, including signal transduction, transportation, and immune defense. As the accuracy of mul…
Machine learning modeling of family wide enzyme-substrate specificity screens
Samuel Goldman, Ria Das, Kevin K. Yang +1
Biocatalysis is a promising approach to sustainably synthesize pharmaceuticals, complex natural products, and commodity chemicals at scale. However, the adoption of biocatalysis is…