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drug-design

Here are 115 public repositories matching this topic...

Mariewelt / OpenChem

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

machine-learning deep-neural-networks deep-learning computational-biology pytorch computational-chemistry drug-discovery drug-design predictive-modeling graph-convolutional-networks qsar

Updated Nov 26, 2023
Python

AspirinCode / papers-for-molecular-design-using-DL

List of molecular design using Generative AI and Deep Learning

reinforcement-learning transformer lstm gan rnn vae drug-design diffusion molecular-design energy-based-model gnns deep-generative-models score-based-generative-models prompt-learning generative-ai

Updated Apr 25, 2024

datamol-io / datamol

Molecular Processing Made Easy.

python cheminformatics molecule drug-discovery rdkit drug-design molecules medicinal-chemistry

Updated Feb 5, 2024
Python

chemosim-lab / ProLIF

Interaction Fingerprints for protein-ligand complexes and more

cheminformatics molecular-dynamics docking rdkit drug-design mdanalysis

Updated Mar 10, 2024
Python

arneschneuing / DiffSBDD

A Euclidean diffusion model for structure-based drug design.

machine-learning generative-model drug-design graph-neural-networks equivariance ddpm

Updated Sep 19, 2023
Python

igashov / DiffLinker

DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design

machine-learning drug-design equivariance diffusion-models fragment-based-drug-discovery molecular-linker

Updated Apr 17, 2024
Python

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.

cheminformatics protein-structure jupyter-notebook computational-biology protein drug-discovery drug-repurposing rdkit openbabel drug-design mdanalysis autodock ledock molecular-docking autodock-vina py3dmol

Updated Oct 30, 2023
Jupyter Notebook

MolecularAI / REINVENT4

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

reinforcement-learning ai deep-learning chemistry cheminformatics ml neural-networks drug-discovery transfer-learning drug-design denovo-design molecule-generation astrazeneca generative-ai

Updated Apr 27, 2024
Python

guanjq / targetdiff

The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)

drug-design diffusion-models iclr2023 ai-for-science equivariant-networks

Updated Jan 10, 2024
Python

joofio / py4chemoinformatics

Python for chemoinformatics

python machine-learning deep-learning jupyter chemistry cheminformatics scikit-learn cv drug-discovery rdkit chemoinformatics drug-design

Updated Feb 10, 2021
Jupyter Notebook

LIYUESEN / druggpt

DrugGPT: A GPT-based Strategy for Designing Potential Ligands Targeting Specific Proteins

drug-discovery gpt drug-design huggingface large-language-models

Updated Apr 8, 2024
Python

futianfan / clinical-trial-outcome-prediction

benchmark dataset and Deep learning method (Hierarchical Interaction Network, HINT) for clinical trial approval probability prediction, published in Cell Patterns 2022.

benchmark machine-learning deep-learning dataset clinical-trials dataset-generation drug-design life-sciences clinical-research clinical-data benchmark-datasets graph-neural-networks drug-development therapeutics clinical-research-data-warehouse

Updated Jul 17, 2023
Python

awesome-drug-pair-scoring

AstraZeneca / awesome-drug-pair-scoring

Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)

Updated Aug 7, 2022

awesome-molecular-docking

Thinklab-SJTU / awesome-molecular-docking

We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.

machine-learning awesome bioinformatics deep-learning binding protein-ligand-docking molecular-dynamics generative-model drug-discovery awesome-list drug-design optimal-transport protein-protein-interaction drug-protein-interactions geometric-deep-learning molecular-docking paper-list equivariant-representations ai-aided-drug-discovery drugai

Updated Feb 23, 2023

asarigun / awesome-denovo-papers

Awesome De novo drugs design papers

machine-learning deep-learning cheminformatics paper generative-model neural-networks drug-discovery drug-design gans gcn variational-autoencoder diffusion-model gnns deep-generative-models denovo-design target-based-drug

Updated Nov 21, 2023

BALL-Project / ball

The Biochemical Algorithms Library

c-plus-plus structural-biology computational-biology force-field chemoinformatics drug-design

Updated May 24, 2022
C++

futianfan / reinforced-genetic-algorithm

Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm

reinforcement-learning genetic-algorithm drug-discovery drug-design molecule-generation

Updated Jul 17, 2023
Python

cch1999 / posecheck

Pose checks for 3D Structure-based Drug Design methods

generative-model docking drug-design molecule-generation

Updated Feb 12, 2024
Python

Networks-Learning / nevae

Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019

machine-learning deep-learning graphs drug-discovery drug-design

Updated Nov 22, 2019
Python

mims-harvard / TxGNN

TxGNN: Zero-shot prediction of therapeutic use with geometric deep learning and clinician centered design

knowledge-graph drug-discovery drug-design precision-medicine geometric-deep-learning graph-neural-networks therapeutics indications-and-warning

Updated Mar 28, 2024
Python

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