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Search results for deep learning drug design
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drug-design
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14 search results found
Openchem
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450
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
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.
Py4chemoinformatics
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53
Python for chemoinformatics
Awesome Denovo Papers
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53
Awesome De novo drugs design papers
Neural Plexer Pytorch
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37
Implementation of Nvidia's NeuralPlexer, for end-to-end differentiable design of functional small-molecules and ligand-binding proteins, in Pytorch
Decomp Opt Pytorch
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14
Implementation of DecompOpt - Controllable and Decomposed Diffusion Models for Structure-based Molecular Optimization - ICLR 2024
Bionoinet
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9
BionoiNet is a deep learning-based software to classify ligand-binding sites.
Diffusion Hopping
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9
DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping
Energy_model4antibody_design
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9
Energy-based Model for Antibody Design
Deep Purpose Tutorial
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9
Repository for the HackBio'2021 Internship for Team Drug-Development-A
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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