Alternatives and similar repositories for desp

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

• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆21Updated 3 months ago
• SigmaGenX / TamGen
  ☆33Updated 6 months ago
• ashipiling / GPT_3DSMILES
  ☆24Updated 4 months ago
• iipharma / transpharmer-repo
  ☆33Updated last month
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated last year
• molML / traversing_chem_space
  ☆22Updated 9 months ago
• yydiao1025 / MacFrag
  ☆26Updated 2 years ago
• MolecularAI / Lib-INVENT-dataset
  ☆20Updated 2 years ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆44Updated last week
• JanoschMenke / metis
  Python-based GUI to collect Feedback of Chemist in Molecules
  ☆51Updated 7 months ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆60Updated this week
• jiaxianyan / BioMiner
  BioMiner: A Multi-modal System for Automated Mining of Protein-Ligand Bioactivity Data from Literature
  ☆40Updated last week
• ci-lab-cz / easydock
  Fully automated docking pipeline (can be run in distributed environments)
  ☆44Updated last week
• knu-lcbc / MolForge
  ☆23Updated last year
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• czodrowskilab / VSFlow
  ☆89Updated 2 months ago
• akiyamalab / cycpeptmp
  Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides
  ☆21Updated last week
• SeonghwanSeo / DeepDL
  Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)
  ☆19Updated last month
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆33Updated 3 weeks ago
• MolecularAI / PepINVENT
  ☆28Updated last month
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆64Updated 3 weeks ago
• rareylab / InteractionDrawer
  InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.
  ☆20Updated last year
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• viko-3 / TargetGAN
  ☆27Updated last year
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆38Updated last year
• oxpig / MolSnapper
  ☆43Updated last week
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated last year
• OdinZhang / FragGen
  This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry
  ☆24Updated last month
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆25Updated last month