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Search results for machine learning drug design
drug-design
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machine-learning
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10 search results found
Openchem
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450
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
Diffsbdd
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227
A Euclidean diffusion model for structure-based drug design.
Difflinker
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215
DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
Reinvent4
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150
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Awesome Molecular Docking
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85
We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.
Awesome Drug Pair Scoring
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85
Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)
Clinical Trial Outcome Prediction
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60
benchmark dataset and Deep learning method (Hierarchical Interaction Network, HINT) for clinical trial approval probability prediction, published in Cell Patterns 2022.
Awesome Denovo Papers
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53
Awesome De novo drugs design papers
Cando
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29
Computational Analysis of Novel Drug Opportunities
Awesome Ls Ventures
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17
Awesome list of the data and AI/ML related projects with direct Life Science Companies participation
Keypoint Diffusion
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12
A diffusion model for structure-based drug design with faster inference from learned representations of protein structure.
Mldd23
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7
The repository for the course "Machine Learning in Drug Design" taught at the Jagiellonian University in 2023. The page is hosted by the machine learning research group GMUM.
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