Alternatives and similar repositories for Pocket2Mol:

Users that are interested in Pocket2Mol are comparing it to the libraries listed below

• guanjq / targetdiff
  The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
  ☆238Updated last year
• luost26 / 3D-Generative-SBDD
  💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
  ☆187Updated 2 years ago
• maabuu / posebusters
  Plausibility checks for generated molecule poses.
  ☆263Updated last week
• zaixizhang / Awesome-SBDD
  Papers about Structure-based Drug Design (SBDD)
  ☆94Updated 3 months ago
• gcorso / torsional-diffusion
  Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
  ☆259Updated last year
• devalab / molgpt
  ☆138Updated last year
• igashov / DiffLinker
  DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
  ☆319Updated 10 months ago
• BioinfoMachineLearning / bio-diffusion
  A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization (Nature CommsChem)
  ☆191Updated 6 months ago
• gnina / models
  Trained caffe models
  ☆87Updated last year
• arneschneuing / DiffSBDD
  A Euclidean diffusion model for structure-based drug design.
  ☆399Updated 2 weeks ago
• drorlab / gvp-pytorch
  Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure
  ☆263Updated 2 years ago
• plinder-org / plinder
  Protein Ligand INteraction Dataset and Evaluation Resource
  ☆206Updated 3 weeks ago
• luwei0917 / DynamicBind
  repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model
  ☆227Updated 10 months ago
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆179Updated 3 weeks ago
• ketatam / DiffDock-PP
  Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)
  ☆197Updated last year
• mattragoza / LiGAN
  Deep generative models of 3D grids for structure-based drug discovery
  ☆229Updated 2 years ago
• MolecularAI / Chemformer
  ☆228Updated 6 months ago
• FreyrS / dMaSIF
  ☆198Updated last year
• BenevolentAI / guacamol_baselines
  Baselines models for GuacaMol benchmarks
  ☆137Updated last year
• learningmatter-mit / geom
  GEOM: Energy-annotated molecular conformations
  ☆216Updated 2 years ago
• DeepGraphLearning / DiffPack
  Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing
  ☆83Updated last year
• KyGao / awesome-docking
  An awesome & curated list of docking papers
  ☆102Updated this week
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆170Updated this week
• divelab / GraphBP
  Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]
  ☆106Updated last year
• BioinfoMachineLearning / PoseBench
  Comprehensive benchmarking of protein-ligand structure prediction methods (ICML 2024 AI4Science)
  ☆134Updated last week
• luwei0917 / TankBind
  Open source code for TankBind. Galixir Tenchnologies
  ☆153Updated last year
• t7morgen / misato-dataset
  ☆197Updated 6 months ago
• wengong-jin / abdockgen
  ☆105Updated last year
• wengong-jin / RefineGNN
  ☆127Updated 2 years ago
• oxpig / DeLinker
  ☆123Updated 2 years ago