Search Results for author: Keir Adams

Found 5 papers, 4 papers with code

ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design

no code implementations22 Oct 2024 Keir Adams, Kento Abeywardane, Jenna Fromer, Connor W. Coley

Inspired by traditional ligand discovery, we compose 3D similarity scoring functions to assess ShEPhERD's ability to conditionally generate novel molecules with desired interaction profiles.

Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design

1 code implementation6 Oct 2022 Keir Adams, Connor W. Coley

Shape-based virtual screening is widely employed in ligand-based drug design to search chemical libraries for molecules with similar 3D shapes yet novel 2D chemical structures compared to known ligands.

valid

Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations

1 code implementation ICLR 2022 Keir Adams, Lagnajit Pattanaik, Connor W. Coley

Molecular chirality, a form of stereochemistry most often describing relative spatial arrangements of bonded neighbors around tetrahedral carbon centers, influences the set of 3D conformers accessible to the molecule without changing its 2D graph connectivity.

Contrastive Learning Data Augmentation +3

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