drug-design

There are 14 repositories under drug-design topic.

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
Language:Python 668
AspirinCode / papers-for-molecular-design-using-DL
List of molecular design using Generative AI and Deep Learning
generative-ai molecular-design deep-generative-models drug-design diffusion gan gnns lstm reinforcement-learning rnn transformer vae energy-based-model prompt-learning score-based-generative-models
596
datamol-io / datamol
Molecular Processing Made Easy.
cheminformatics drug-design drug-discovery medicinal-chemistry molecule molecules python rdkit
Language:Python 442
chemosim-lab / ProLIF
Interaction Fingerprints for protein-ligand complexes and more
cheminformatics docking drug-design drug-discovery mdanalysis molecular-dynamics rdkit
Language:Python 340
arneschneuing / DiffSBDD
A Euclidean diffusion model for structure-based drug design.
ddpm drug-design equivariance generative-model graph-neural-networks machine-learning
Language:Python 304
igashov / DiffLinker
DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
diffusion-models drug-design equivariance fragment-based-drug-discovery machine-learning molecular-linker
Language:Python 276
MolecularAI / REINVENT4
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
ai cheminformatics chemistry denovo-design generative-ai ml molecule-generation astrazeneca deep-learning neural-networks reinforcement-learning transfer-learning drug-design drug-discovery
Language:Python 273
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.
molecular-docking autodock autodock-vina ledock mdanalysis rdkit openbabel cheminformatics computational-biology jupyter-notebook py3dmol protein protein-structure drug-discovery drug-repurposing drug-design
Language:Jupyter Notebook 248
guanjq / targetdiff
The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
ai-for-science diffusion-models drug-design equivariant-networks iclr2023
Language:Python 190
EDAPINENUT / CBGBench
Official code repository of CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph
benchmark diffusion-models drug-design generative-ai generative-model molecule-generation
Language:Python 113
joofio / py4chemoinformatics
Python for chemoinformatics
cheminformatics chemistry chemoinformatics cv deep-learning drug-design drug-discovery jupyter machine-learning python rdkit scikit-learn
Language:Jupyter Notebook 104
goodchemistryco / Tangelo
A python package for exploring end-to-end chemistry workflows on quantum computers and simulators.
chemistry nisq ft drug-design drug-discovery quantum quantum-algorithms quantum-chemistry quantum-computing
Language:Python 100
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.
clinical-trials clinical-data graph-neural-networks benchmark-datasets dataset-generation benchmark drug-design drug-development life-sciences dataset therapeutics clinical-research-data-warehouse clinical-research machine-learning deep-learning
Language:Python 95
LIYUESEN / druggpt
DrugGPT: A GPT-based Strategy for Designing Potential Ligands Targeting Specific Proteins
drug-design drug-discovery gpt huggingface large-language-models
Language:Python 95
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.
ai-aided-drug-discovery awesome drug-discovery molecular-docking paper-list bioinformatics machine-learning protein-protein-interaction molecular-dynamics binding generative-model drug-design equivariant-representations drug-protein-interactions geometric-deep-learning awesome-list deep-learning optimal-transport protein-ligand-docking drugai
90
awesome-drug-pair-scoring
AstraZeneca / awesome-drug-pair-scoring
Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)
ddi drug-synergy synergy-prediction deep-chemistry chemistry polypharmacy deep-learning machine-learning relational-learning drug-combination drug-drug-interaction drug-repurposing drug-design drug-target-interactions drug gcn gnn knowledge-graph graph-neural-network decagon
87
asarigun / awesome-denovo-papers
Awesome De novo drugs design papers
deep-generative-models denovo-design gans cheminformatics deep-learning machine-learning neural-networks paper diffusion-model gcn gnns drug-design drug-discovery generative-model variational-autoencoder target-based-drug
81
BALL-Project / ball
The Biochemical Algorithms Library
c-plus-plus structural-biology chemoinformatics force-field computational-biology drug-design
Language:C++ 72
futianfan / reinforced-genetic-algorithm
Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm
drug-design drug-discovery genetic-algorithm molecule-generation reinforcement-learning
Language:Python 65
cch1999 / posecheck
Pose checks for 3D Structure-based Drug Design methods
docking drug-design generative-model molecule-generation
Language:Python 58
mims-harvard / TxGNN
TxGNN: Zero-shot prediction of therapeutic use with geometric deep learning and clinician centered design
drug-design drug-discovery geometric-deep-learning graph-neural-networks indications-and-warning knowledge-graph precision-medicine therapeutics
Language:Jupyter Notebook 56
Networks-Learning / nevae
Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019
deep-learning drug-design drug-discovery graphs machine-learning
Language:Python 54
SteshinSS / lohi_splitter
Lo-Hi Splitter for Modern Splits of Molecular Datasets
drug drug-design drug-discovery molecular-generation virtual-screening
Language:Jupyter Notebook 51
biocheming / watvina
implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
autodock-vina molecular-docking water-docking drug-design watvina pharmacophore
Language:Jupyter Notebook 48
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
Language:Python 48
Dunni3 / FlowMol
Mixed continous/categorical flow-matching model for de novo molecule generation.
computational-biology computational-chemistry drug-design drug-discovery flow-matching generative-model graph-neural-networks machine-learning
Language:Python 47
kotori-y / Scopy
An integrated negative design python library for desirable HTS/VS database design
python rdkit cheminformatics drug-design compounds-filter pypi-package conda-packages drug-discovery
Language:Python 42
chao1224 / ProteinDT
ai4science drug-design foundation-model large-language-model llm protein protein-design protein-sequence protein-structure protein-editing
Language:Python 35
protwis / protwis
Protwis is the backbone of the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G protein-coupled receptors (GPCRs).
gpcr cheminformatics chemogenomics bioinformatics open-science drug-discovery drug-design pharmacogenomics hacktoberfest
Language:Python 34
ram-compbio / CANDO
Computational Analysis of Novel Drug Opportunities
drug-discovery drug-repurposing drug-design multitarget shotgun python bioinformatics biomedical-informatics machine-learning docking
Language:Python 34
RyanZR / labodock
LABODOCK: A Colab-Based Molecular Docking Tools
autodock-vina cheminformatics drug-design google-colab molecular-docking plip virtual-screening
Language:Jupyter Notebook 32
chupvl / awesome-ls-ventures
Awesome list of the data and AI/ML related projects with direct Life Science Companies participation
ai biotech drug-design drug-development drug-discovery life-sciences ml pharma
29
rinikerlab / reeds
This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration free energies or ligand binding free energies.
drug-design free-energy-calculations gromos python hpc replica-exchange enhanced-sampling eds workflow
Language:Python 29
protwis / gpcrdb_data
This repository is the collection point of reference data for the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G protein-coupled receptors (GPCRs).
gpcr cheminformatics chemogenomics bioinformatics open-science drug-discovery drug-design pharmacogenomics hacktoberfest
Language:HTML 27
futianfan / DST
(differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)
molecule-gene cheminformatics graph-neural-networks drug-discovery drug-design denovo-design
Language:Python 26
suneelbvs / rdkit_tutorials
rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)
cheminformatics drug-design jupyter-notebook python rdkit rdkit-chem
Language:Jupyter Notebook 26