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)
  ☆254Updated last year
• luost26 / 3D-Generative-SBDD
  💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
  ☆189Updated 2 years ago
• igashov / DiffLinker
  DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
  ☆332Updated last year
• zaixizhang / Awesome-SBDD
  Papers about Structure-based Drug Design (SBDD)
  ☆110Updated 4 months ago
• maabuu / posebusters
  Plausibility checks for generated molecule poses.
  ☆275Updated this week
• devalab / molgpt
  ☆145Updated last year
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆181Updated 2 months ago
• learningmatter-mit / geom
  GEOM: Energy-annotated molecular conformations
  ☆221Updated 2 years ago
• gnina / models
  Trained caffe models
  ☆89Updated last year
• luwei0917 / DynamicBind
  repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model
  ☆236Updated 11 months ago
• gcorso / torsional-diffusion
  Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
  ☆259Updated last year
• drorlab / gvp-pytorch
  Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure
  ☆273Updated 2 years ago
• plinder-org / plinder
  Protein Ligand INteraction Dataset and Evaluation Resource
  ☆218Updated 2 weeks ago
• ketatam / DiffDock-PP
  Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)
  ☆204Updated last year
• oxpig / DeLinker
  ☆125Updated 2 years ago
• BenevolentAI / guacamol_baselines
  Baselines models for GuacaMol benchmarks
  ☆137Updated last year
• divelab / GraphBP
  Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]
  ☆107Updated last year
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆178Updated last week
• BioinfoMachineLearning / bio-diffusion
  A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization (Nature CommsChem)
  ☆199Updated 7 months ago
• arneschneuing / DiffSBDD
  A Euclidean diffusion model for structure-based drug design.
  ☆410Updated last month
• BioinfoMachineLearning / PoseBench
  Comprehensive benchmarking of protein-ligand structure prediction methods. (ICML 2024 AI4Science)
  ☆145Updated 3 weeks ago
• luwei0917 / TankBind
  Open source code for TankBind. Galixir Tenchnologies
  ☆153Updated last year
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆166Updated last month
• schrojunzhang / KarmaDock
  ☆112Updated 8 months ago
• t7morgen / misato-dataset
  ☆201Updated 7 months ago
• Layne-Huang / PMDM
  ☆125Updated 5 months ago
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆173Updated 8 months ago
• mattragoza / LiGAN
  Deep generative models of 3D grids for structure-based drug discovery
  ☆230Updated 2 years ago
• FreyrS / dMaSIF
  ☆203Updated last year
• AlgoMole / MolCRAFT
  Implementation for ICML 2024 paper "MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space"
  ☆88Updated 3 weeks ago