Alternatives and similar repositories for AI2BMD

Users that are interested in AI2BMD are comparing it to the libraries listed below

• zrqiao / NeuralPLexer
  NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model
  ☆296Updated last year
• baker-laboratory / rf_diffusion_all_atom
  Public RFDiffusionAA repo
  ☆406Updated last year
• MolecularAI / REINVENT4
  AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
  ☆515Updated last month
• deepmodeling / Uni-Mol
  Official Repository for the Uni-Mol Series Methods
  ☆897Updated last month
• dauparas / LigandMPNN
  ☆403Updated 5 months ago
• amorehead / awesome-molecular-generation
  Awesome papers related to generative molecular modeling and design.
  ☆327Updated 6 months ago
• maabuu / posebusters
  Plausibility checks for generated molecule poses.
  ☆300Updated last week
• arneschneuing / DiffSBDD
  A Euclidean diffusion model for structure-based drug design.
  ☆430Updated 2 weeks ago
• HannesStark / EquiBind
  EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
  ☆511Updated 4 months ago
• drorlab / gvp-pytorch
  Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure
  ☆286Updated 2 years ago
• gnina / gnina
  A deep learning framework for molecular docking
  ☆739Updated this week
• bjing2016 / alphaflow
  AlphaFold Meets Flow Matching for Generating Protein Ensembles
  ☆455Updated 6 months ago
• pharmai / plip
  Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme …
  ☆557Updated 3 weeks ago
• luwei0917 / DynamicBind
  repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model
  ☆258Updated last year
• pengxingang / Pocket2Mol
  Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
  ☆315Updated last year
• ChatMol / ChatMol
  ChatMol
  ☆230Updated 4 months ago
• dptech-corp / Uni-Dock
  Uni-Dock: a GPU-accelerated molecular docking program
  ☆238Updated 3 months ago
• igashov / DiffLinker
  DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
  ☆342Updated last year
• Discngine / fpocket
  fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…
  ☆361Updated 10 months ago
• luost26 / diffab
  ✌🏻 Antigen-Specific Antibody Design and Optimization with Diffusion-Based Generative Models for Protein Structures (NeurIPS 2022)
  ☆333Updated 2 years ago
• AspirinCode / awesome-AI4MolConformation-MD
  List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fie…
  ☆224Updated this week
• RosettaCommons / rosetta
  The Rosetta Bio-macromolecule modeling package.
  ☆290Updated this week
• Valdes-Tresanco-MS / gmx_MMPBSA
  gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
  ☆266Updated last week
• nrbennet / dl_binder_design
  ☆329Updated 11 months ago
• bjornwallner / DockQ
  DockQ is a single continuous quality measure for Protein, Nucleic Acids and Small Molecule Docking Models
  ☆299Updated 5 months ago
• t7morgen / misato-dataset
  ☆208Updated 10 months ago
• guanjq / targetdiff
  The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
  ☆276Updated last year
• chemosim-lab / ProLIF
  Interaction Fingerprints for protein-ligand complexes and more
  ☆425Updated last week
• RosettaCommons / RFDesign
  Protein hallucination and inpainting with RoseTTAFold
  ☆262Updated 2 years ago
• RosettaCommons / protein_generator
  Joint sequence and structure generation with RoseTTAFold sequence space diffusion
  ☆312Updated 8 months ago