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 11 months ago
• juanniwu / t-SMILES
  ☆33Updated 2 months ago
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆54Updated 5 months ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆73Updated 2 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆31Updated last year
• suneelbvs / DiffDock
  Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
  ☆26Updated 2 years ago
• jostorge / diffusion-hopping
  DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping
  ☆32Updated last year
• m-mokaya / RIOP
  ☆17Updated 2 years ago
• MolecularAI / Lib-INVENT
  ☆57Updated 2 years ago
• grzsko / ASAP
  ☆14Updated 2 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• Shihang-Wang-58 / DeepSA
  A Deep-learning Driven Predictor of Compound Synthesis Accessibility
  ☆31Updated 2 weeks ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆68Updated 2 weeks ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆79Updated 5 months ago
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆23Updated last week
• rdkit / PREFER
  ☆28Updated last year
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 4 years ago
• maxime-langevin / scaffold-constrained-generation
  ☆37Updated 4 years ago
• ACE-KAIST / PIGNet2
  ☆12Updated last year
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆45Updated 4 months ago
• MarkusFerdinandDablander / QSAR-activity-cliff-experiments
  Exploring QSAR Models for Activity-Cliff Prediction
  ☆19Updated last year
• volkamerlab / plipify
  ☆16Updated 2 years ago
• MatthewMasters / EDM-Dock
  ☆32Updated 2 years ago
• cimm-kzn / 3D-MIL-QSAR
  Ligand bioactivity prediction
  ☆58Updated 10 months ago
• oxpig / DEVELOP
  ☆56Updated last year
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆54Updated 3 months ago
• yasminenahal / hitl-al-gomg
  Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…
  ☆14Updated 2 months ago
• RekerLab / DeepDelta
  DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…
  ☆47Updated last year
• camlab-ethz / GEMS
  Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models
  ☆30Updated 3 weeks ago
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆55Updated 2 years ago