Alternatives and similar repositories for BBAR:

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

• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆42Updated 10 months ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆71Updated 2 years ago
• suneelbvs / DiffDock
  Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
  ☆26Updated 2 years ago
• grzsko / ASAP
  ☆13Updated 2 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆31Updated last year
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆53Updated 3 months ago
• MatthewMasters / EDM-Dock
  ☆32Updated 2 years ago
• juanniwu / t-SMILES
  ☆34Updated last month
• jostorge / diffusion-hopping
  DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping
  ☆32Updated last year
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆52Updated last month
• BioinfoMachineLearning / GCDM-SBDD
  A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)
  ☆15Updated 6 months ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]
  ☆63Updated 2 weeks ago
• camlab-ethz / GEMS
  Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models
  ☆25Updated 2 weeks ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 4 years ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• MarieOestreich / DrugDiff
  ☆37Updated last month
• cimm-kzn / 3D-MIL-QSAR
  Ligand bioactivity prediction
  ☆57Updated 9 months ago
• Shihang-Wang-58 / DeepSA
  A Deep-learning Driven Predictor of Compound Synthesis Accessibility
  ☆28Updated 4 months ago
• qiangbo1222 / Uni-RXN-official
  ☆27Updated last year
• schwallergroup / saturn
  Sample-efficient Generative Molecular Design using Memory Manipulation
  ☆33Updated 5 months ago
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆42Updated 3 months ago
• SeonghwanSeo / PharmacoNet
  Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
  ☆70Updated 3 months ago
• cosconatilab / PyRMD
  AI-powered Virtual Screening
  ☆81Updated last year
• MarkusFerdinandDablander / QSAR-activity-cliff-experiments
  Exploring QSAR Models for Activity-Cliff Prediction
  ☆19Updated 11 months ago
• zchwang / IGModel
  This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.
  ☆18Updated 4 months ago
• ml-jku / MHNfs
  ☆19Updated last year
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆21Updated 3 months ago
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆20Updated last year
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆55Updated 2 years ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆62Updated 2 months ago