330 citations · 2.7k across the 74 of their papers we have counts for
11 papers · 1 filter
Machine learning-guided computational screening of new bio-orthogonal click reactions
Thijs Stuyver, Connor Coley
Bio-orthogonal click chemistry has become an indispensable part of the biochemist's toolbox. Despite the wide variety of applications that have been developed in recent years, only…
Reaction profiles for quantum chemistry-computed [3 + 2] cycloaddition reactions
Thijs Stuyver, Kjell Jorner, Connor Coley
Bio-orthogonal click chemistry based on [3 + 2] dipolar cycloadditions has had a profound impact on the field of biochemistry and significant effort has been devoted to identify pr…
Reinforced Genetic Algorithm for Structure-based Drug Design
Tianfan Fu, Wenhao Gao, Connor W. Coley +1
Structure-based drug design (SBDD) aims to discover drug candidates by finding molecules (ligands) that bind tightly to a disease-related protein (targets), which is the primary ap…
De novo PROTAC design using graph-based deep generative models
Divya Nori, Connor W. Coley, Rocío Mercado
PROteolysis TArgeting Chimeras (PROTACs) are an emerging therapeutic modality for degrading a protein of interest (POI) by marking it for degradation by the proteasome. Recent deve…
Computer-Aided Multi-Objective Optimization in Small Molecule Discovery
Jenna C. Fromer, Connor W. Coley
Molecular discovery is a multi-objective optimization problem that requires identifying a molecule or set of molecules that balance multiple, often competing, properties. Multi-obj…
Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design
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 comp…
Roughness of molecular property landscapes and its impact on modellability
Matteo Aldeghi, David E. Graff, Nathan Frey +4
In molecular discovery and drug design, structure-property relationships and activity landscapes are often qualitatively or quantitatively analyzed to guide the navigation of chemi…
Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization
Wenhao Gao, Tianfan Fu, Jimeng Sun +1
Molecular optimization is a fundamental goal in the chemical sciences and is of central interest to drug and material design. In recent years, significant progress has been made in…
A graph representation of molecular ensembles for polymer property prediction
Matteo Aldeghi, Connor W. Coley
Synthetic polymers are versatile and widely used materials. Similar to small organic molecules, a large chemical space of such materials is hypothetically accessible. Computational…
Self-focusing virtual screening with active design space pruning
David E. Graff, Matteo Aldeghi, Joseph A. Morrone +3
High-throughput virtual screening is an indispensable technique utilized in the discovery of small molecules. In cases where the library of molecules is exceedingly large, the cost…
MolScribe: Robust Molecular Structure Recognition with Image-To-Graph Generation
Yujie Qian, Jiang Guo, Zhengkai Tu +3
Molecular structure recognition is the task of translating a molecular image into its graph structure. Significant variation in drawing styles and conventions exhibited in chemical…