Alternatives and similar repositories for awesome-sbdd

Users that are interested in awesome-sbdd are comparing it to the libraries listed below

• pengxingang / PocketXMol
  Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.
  ☆39Updated this week
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆64Updated 5 months ago
• cch1999 / posecheck
  Pose checks for 3D Structure-based Drug Design methods
  ☆81Updated 6 months ago
• wengong-jin / DSMBind
  ☆88Updated 7 months ago
• THGLab / LP-PDBBind
  ☆40Updated last year
• ACE-KAIST / DeepICL
  Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)
  ☆60Updated 10 months ago
• wenhao-gao / synformer
  ☆42Updated 4 months ago
• Ced3-han / PepFlowww
  Full-Atom Peptide Design based on Multi-modal Flow Matching (ICML 2024)
  ☆72Updated 7 months ago
• gnina / models
  Trained caffe models
  ☆89Updated last year
• pengxingang / MolDiff
  MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
  ☆53Updated 9 months ago
• HBioquant / DiffBindFR
  Diffusion model based protein-ligand flexible docking method
  ☆105Updated 6 months ago
• pgmikhael / clipzyme
  Reaction-Conditioned Virtual Screening of Enzymes
  ☆34Updated last month
• anton-bushuiev / PPIformer
  Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)
  ☆44Updated 4 months ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆64Updated 3 weeks ago
• LPDI-EPFL / DrugFlow
  Multi-domain Distribution Learning for De Novo Drug Design
  ☆83Updated 2 months ago
• mseok / PIGNet2
  Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…
  ☆18Updated 3 months ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• OdinZhang / SurfGen
  SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation
  ☆63Updated 5 months ago
• OdinZhang / ResGen
  3D_Molecular_Generation
  ☆89Updated 5 months ago
• shuyana / DiffusionProteinLigand
  ☆79Updated last year
• luost26 / ChemProjector
  Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)
  ☆41Updated last month
• akiyamalab / cycpeptmp
  Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides
  ☆21Updated last week
• MatthewMasters / EDM-Dock
  ☆32Updated 2 years ago
• ComputArtCMCG / PLANET
  ☆58Updated last year
• zaixizhang / DrugGPS_ICML23
  Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"
  ☆29Updated last year
• richardshuai / fampnn
  Sidechain conditioning and modeling for full-atom protein sequence design
  ☆101Updated 2 months ago
• Wangchentong / Proteus
  Pytorch implementation for ICML 2024 paper Proteus: Exploring Protein Structure Generation for Enhanced Designability and Efficiency.
  ☆75Updated 10 months ago
• Genentech / voxmol
  ☆17Updated last year
• wengong-jin / abdockgen
  ☆106Updated 2 years ago
• zchwang / DeepRMSD-Vina_Optimization
  DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.
  ☆42Updated last year