Alternatives and similar repositories for DiffDec:

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

• MolecularAI / Lib-INVENT-dataset
  ☆19Updated 2 years ago
• molML / traversing_chem_space
  ☆22Updated 7 months ago
• aivant / ShapeLinker
  ☆23Updated 10 months ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]
  ☆54Updated 2 months ago
• OdinZhang / FragGen
  This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry
  ☆22Updated this week
• maabuu / posebusters_em
  Energy minimization post-processing used in PoseBusters
  ☆12Updated last year
• keiserlab / autofragdiff
  ☆27Updated 10 months ago
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆23Updated this week
• molecularmodelinglab / bigbind
  The BigBind protein-ligand binding dataset (and BayesBind benchmark)
  ☆17Updated 4 months ago
• SeonghwanSeo / OpenPharmaco
  Open-source protein-based pharmacophore modeling software
  ☆21Updated last month
• rareylab / InteractionDrawer
  InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.
  ☆20Updated last year
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆29Updated 2 years ago
• vtarasv / pocket-cfdm
  Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets
  ☆10Updated 10 months ago
• pfizer-opensource / transform-molecules
  ☆16Updated 2 years ago
• drorlab / FRAME
  Fragment-based Molecular Expansion
  ☆20Updated last year
• hnlab / BindingNet
  ☆23Updated 8 months ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆24Updated this week
• Zhang-Runze / PackDock
  PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
  ☆33Updated 5 months ago
• ci-lab-cz / easydock
  Fully automated docking pipeline (can be run in distributed environments)
  ☆43Updated last month
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆19Updated last month
• tiantz17 / CARA
  Benchmarking compound activity prediction for real-world drug discovery applications
  ☆11Updated 10 months ago
• oxpig / MolSnapper
  ☆23Updated 4 months ago
• volkamerlab / kissim_app
  Kinome-wide structural pocket similarity
  ☆10Updated 2 years ago
• Honza-R / PL-REX
  Data set of protein-ligand complexes with reliable experimental structures and affinities
  ☆29Updated last month
• ELELAB / PDBminer
  scripts to find PBD structures for cancer driver proteins
  ☆31Updated last month
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆25Updated last week
• Vfold-RNA / RLDOCK
  ☆31Updated 11 months ago
• ashipiling / GPT_3DSMILES
  ☆16Updated 2 months ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated last year