Alternatives and similar repositories for ProtMD

Users that are interested in ProtMD are comparing it to the libraries listed below

• zaixizhang / FLAG
  Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"
  ☆71Updated last year
• THGLab / LP-PDBBind
  ☆59Updated 6 months ago
• OdinZhang / ResGen
  3D_Molecular_Generation
  ☆103Updated last year
• Barabasi-Lab / AI-Bind
  Interpretable AI pipeline improving binding predictions for novel protein targets and ligands
  ☆40Updated last year
• jiaxianyan / DeltaDock
  ☆27Updated last year
• zaixizhang / DrugGPS_ICML23
  Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"
  ☆30Updated last year
• OdinZhang / SurfGen
  SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation
  ☆70Updated last year
• pengxingang / PocketXMol
  Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.
  ☆102Updated 2 weeks ago
• THUNLP-MT / GET
  This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).
  ☆39Updated 6 months ago
• CMACH508 / KGDiff
  Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance
  ☆35Updated last year
• DeepGraphLearning / DiffPack
  Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing
  ☆88Updated 2 years ago
• DirectMolecularConfGen / DMCG
  ☆61Updated 3 years ago
• zjujdj / InteractionGraphNet
  InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…
  ☆47Updated 2 years ago
• GenSI-THUAIR / MolCRAFT
  Official repository for MolCRAFT series
  ☆135Updated 2 months ago
• sc8668 / RTMScore
  ☆111Updated 2 years ago
• wengong-jin / abdockgen
  ☆108Updated 2 years ago
• tiejundong / FlexPose
  FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.
  ☆54Updated 2 years ago
• THUNLP-MT / dyMEAN
  This repo contains the codes for our paper "End-to-End Full-Atom Antibody Design"
  ☆124Updated 10 months ago
• luwei0917 / TankBind
  Open source code for TankBind. Galixir Tenchnologies
  ☆172Updated 2 years ago
• tiantz17 / PocketAnchor
  Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction
  ☆34Updated 2 years ago
• carbonsilicon-ai / CarsiDock
  Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…
  ☆107Updated 5 months ago
• schrojunzhang / KarmaDock
  ☆131Updated last year
• zaixizhang / Awesome-SBDD
  Papers about Structure-based Drug Design (SBDD)
  ☆138Updated 4 months ago
• huankoh / PSICHIC
  PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…
  ☆123Updated last month
• MattMcPartlon / AttnPacker
  Code and Pre-Trained Models for "AttnPacker: An end-to-end deep learning method for protein side-chain packing"
  ☆90Updated 2 years ago
• stonewiseAIDrugDesign / Lingo3DMol
  ☆61Updated 2 years ago
• HBioquant / DiffBindFR
  Diffusion model based protein-ligand flexible docking method
  ☆116Updated last year
• TianZhuAI4S / DiffAffinity
  Predicting mutational effects on protein-protein binding via a side-chain diffusion probabilistic model (NeurIPS 2023 Poster)
  ☆37Updated 2 years ago
• bowen-gao / DrugCLIP
  [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening
  ☆154Updated this week
• wangyu-sd / RetroExplainer
  RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative …
  ☆81Updated 2 years ago