Topic: drug-discovery Goto Github
Some thing interesting about drug-discovery
Some thing interesting about drug-discovery
drug-discovery,Protein Graph Library
User: a-r-j
Home Page: https://graphein.ai/
drug-discovery,HTMD: Programming Environment for Molecular Discovery
Organization: acellera
Home Page: https://software.acellera.com/docs/latest/htmd/index.html
drug-discovery,MoleculeKit: Your favorite molecule manipulation kit
Organization: acellera
drug-discovery,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.
User: angelruizmoreno
drug-discovery,A collection of research papers, datasets and software related to knowledge graphs for drug discovery. Accompanies the paper "A review of biomedical datasets relating to drug discovery: a knowledge graph perspective" (Briefings in Bioinformatics, 2022)
Organization: astrazeneca
Home Page: https://academic.oup.com/bib/article-abstract/23/6/bbac404/6712301
drug-discovery,A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
Organization: astrazeneca
Home Page: https://chemicalx.readthedocs.io
drug-discovery,[ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
Organization: atomicarchitects
Home Page: https://arxiv.org/abs/2206.11990
drug-discovery,[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
Organization: atomicarchitects
Home Page: https://arxiv.org/abs/2306.12059
drug-discovery,Python package for graph neural networks in chemistry and biology
Organization: awslabs
drug-discovery,A curated list of resources for machine learning for small-molecule drug discovery
User: benb111
drug-discovery,DeeplyTough: Learning Structural Comparison of Protein Binding Sites
Organization: benevolentai
drug-discovery,Working with molecular structures in pandas DataFrames
Organization: biopandas
Home Page: https://BioPandas.github.io/biopandas/
drug-discovery,DrugAssist: A Large Language Model for Molecule Optimization
User: blazerye
Home Page: https://arxiv.org/abs/2401.10334
drug-discovery,LLM for Drug Editing, ICLR 2024
User: chao1224
Home Page: https://chao1224.github.io/ChatDrug
drug-discovery,Multi-modal Molecule Structure-text Model for Text-based Editing and Retrieval, Nat Mach Intell 2023 (https://www.nature.com/articles/s42256-023-00759-6)
User: chao1224
Home Page: https://chao1224.github.io/MoleculeSTM
drug-discovery,Interaction Fingerprints for protein-ligand complexes and more
Organization: chemosim-lab
Home Page: https://prolif.readthedocs.io
drug-discovery,Message Passing Neural Networks for Molecule Property Prediction
Organization: chemprop
Home Page: https://chemprop.csail.mit.edu
drug-discovery,An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
Organization: choderalab
Home Page: http://getyank.org
drug-discovery,Molecular Processing Made Easy.
Organization: datamol-io
Home Page: https://docs.datamol.io
drug-discovery,Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Organization: deepchem
Home Page: https://deepchem.io/
drug-discovery,A powerful and flexible machine learning platform for drug discovery
Organization: deepgraphlearning
Home Page: https://torchdrug.ai/
drug-discovery,Universal cheminformatics toolkit, utilities and database search tools
Organization: epam
Home Page: http://lifescience.opensource.epam.com
drug-discovery,The Ersilia Model Hub, a repository of AI/ML models for infectious and neglected disease research.
Organization: ersilia-os
Home Page: https://ersilia.io
drug-discovery,PANDORA - Predictive Analytics aNd Data Oriented Research Applications :computer:
Organization: genular
Home Page: https://atomic-lab.org
drug-discovery,A deep learning framework for molecular docking
Organization: gnina
drug-discovery,ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
Organization: hachmannlab
Home Page: https://hachmannlab.github.io/chemml
drug-discovery,EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
User: hannesstark
drug-discovery,Deep Reinforcement Learning for de-novo Drug Design
User: isayev
drug-discovery,🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Organization: judftteam
drug-discovery,[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
User: junxia97
drug-discovery,A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
User: kexinhuang12345
Home Page: https://doi.org/10.1093/bioinformatics/btaa1005
drug-discovery,TransformerCPI: Improving compound–protein interaction prediction by sequence-based deep learning with self-attention mechanism and label reversal experiments(BIOINFORMATICS 2020) https://doi.org/10.1093/bioinformatics/btaa524
User: lifanchen-simm
drug-discovery,OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
User: mariewelt
Home Page: https://mariewelt.github.io/OpenChem/
drug-discovery,Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
User: matteoferla
drug-discovery,Deep generative models of 3D grids for structure-based drug discovery
User: mattragoza
drug-discovery,Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
Organization: mims-harvard
Home Page: https://tdcommons.ai
drug-discovery,Geometric Latent Diffusion Models for 3D Molecule Generation
User: minkaixu
drug-discovery,Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Organization: mir-group
Home Page: https://www.nature.com/articles/s41467-023-36329-y
drug-discovery,NequIP is a code for building E(3)-equivariant interatomic potentials
Organization: mir-group
Home Page: https://www.nature.com/articles/s41467-022-29939-5
drug-discovery,Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.
Organization: mobleylab
drug-discovery,AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Organization: molecularai
drug-discovery,Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
Organization: molecularsets
Home Page: https://arxiv.org/abs/1811.12823
drug-discovery,State-of-the-Art Deep Learning scripts organized by models - easy to train and deploy with reproducible accuracy and performance on enterprise-grade infrastructure.
Organization: nvidia
drug-discovery,EquiDock: geometric deep learning for fast rigid 3D protein-protein docking
User: octavian-ganea
drug-discovery,A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.
User: pcko1
Home Page: https://www.nature.com/articles/s42256-020-0174-5
drug-discovery,P2Rank: Protein-ligand binding site prediction tool based on machine learning. Stand-alone command line program / Java library for predicting ligand binding pockets from protein structure.
User: rdk
Home Page: https://rdk.github.io/p2rank/
drug-discovery,A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
Organization: rdkit
Home Page: https://rdkitjs.com
drug-discovery,Protein-compound affinity prediction through unified RNN-CNN
User: shen-lab
drug-discovery,MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning
User: shenwanxiang
Home Page: https://molmap.readthedocs.io/en/latest/
drug-discovery,Optimising chemical reactions using machine learning
Organization: sustainable-processes
Home Page: https://gosummit.readthedocs.io/en/latest/
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