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An open API service indexing awesome lists of open source software.
Projects in Awesome Lists tagged with drug-design
A curated list of projects in awesome lists tagged with drug-design .
https://github.com/Mariewelt/OpenChem
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
computational-biology computational-chemistry deep-learning deep-neural-networks drug-design drug-discovery graph-convolutional-networks machine-learning predictive-modeling pytorch qsar
Last synced: 02 Aug 2024
https://github.com/AspirinCode/papers-for-molecular-design-using-DL
List of molecular design using Generative AI and Deep Learning
deep-generative-models diffusion drug-design energy-based-model gan generative-ai gnns lstm molecular-design prompt-learning reinforcement-learning rnn score-based-generative-models transformer vae
Last synced: 30 Jul 2024
https://github.com/datamol-io/datamol
Molecular Processing Made Easy.
cheminformatics drug-design drug-discovery medicinal-chemistry molecule molecules python rdkit
Last synced: 26 Sep 2024
https://github.com/AngelRuizMoreno/Jupyter_Dock
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
autodock autodock-vina cheminformatics computational-biology drug-design drug-discovery drug-repurposing jupyter-notebook ledock mdanalysis molecular-docking openbabel protein protein-structure py3dmol rdkit
Last synced: 09 Aug 2024
https://github.com/MolecularAI/REINVENT4
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
ai astrazeneca cheminformatics chemistry deep-learning denovo-design drug-design drug-discovery generative-ai ml molecule-generation neural-networks reinforcement-learning transfer-learning
Last synced: 03 Aug 2024
https://github.com/sandbox-quantum/Tangelo
A python package for exploring end-to-end chemistry workflows on quantum computers and simulators.
chemistry drug-design drug-discovery ft nisq quantum quantum-algorithms quantum-chemistry quantum-computing
Last synced: 03 Aug 2024
https://github.com/lucidrains/neural-plexer-pytorch
Implementation of Nvidia's NeuralPlexer, for end-to-end differentiable design of functional small-molecules and ligand-binding proteins, in Pytorch
artificial-intelligence deep-learning denoising-diffusion drug-design protein-ligand-interactions
Last synced: 03 Oct 2024
https://github.com/lucidrains/decomp-opt-pytorch
Implementation of DecompOpt - Controllable and Decomposed Diffusion Models for Structure-based Molecular Optimization - ICLR 2024
artificial-intelligence deep-learning denoising-diffusion drug-design se3-equivariance
Last synced: 03 Oct 2024
https://github.com/futianfan/CORE
CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)
drug-design drug-discovery molecule molecule-generation
Last synced: 08 Aug 2024
https://github.com/rohanv01/molecule_format_converter
This jupyter notebook let's you convert sdf to pdb or SMILES to pdbqt file formats for a batch of compounds to perform cheminformatics and drug discovery projects
cheminformatics drug-design drug-discovery molecule problem-solving smiles
Last synced: 26 Sep 2024
