Alternatives and similar repositories for models

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

• cch1999 / posecheck
  Pose checks for 3D Structure-based Drug Design methods
  ☆84Updated 8 months ago
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆65Updated 7 months ago
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆187Updated 5 months ago
• shuyana / DiffusionProteinLigand
  ☆78Updated last year
• LPDI-EPFL / DrugFlow
  Multi-domain Distribution Learning for De Novo Drug Design
  ☆97Updated 3 months ago
• schrojunzhang / KarmaDock
  ☆114Updated 11 months ago
• oxpig / DeLinker
  ☆127Updated 2 years ago
• HBioquant / DiffBindFR
  Diffusion model based protein-ligand flexible docking method
  ☆106Updated 8 months ago
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆191Updated last week
• Layne-Huang / PMDM
  ☆133Updated 8 months ago
• pengxingang / MolDiff
  MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
  ☆63Updated 11 months ago
• ACE-KAIST / DeepICL
  Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)
  ☆61Updated last year
• OdinZhang / ResGen
  3D_Molecular_Generation
  ☆96Updated 7 months ago
• asarigun / awesome-denovo-papers
  Awesome De novo drugs design papers
  ☆88Updated last year
• pengxingang / PocketXMol
  Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.
  ☆50Updated last month
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆187Updated 11 months ago
• wengong-jin / DSMBind
  ☆91Updated 8 months ago
• THGLab / LP-PDBBind
  ☆44Updated last year
• luost26 / 3D-Generative-SBDD
  💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
  ☆191Updated 2 years ago
• datamol-io / safe
  A single model for all your molecular design tasks
  ☆127Updated 7 months ago
• sc8668 / RTMScore
  ☆101Updated 2 years ago
• CDDLeiden / DrugEx
  De Novo Drug Design with RNNs and Transformers
  ☆146Updated 7 months ago
• smiles724 / ProtMD
  ☆64Updated last month
• MolecularAI / ReinventCommunity
  ☆164Updated 3 years ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆72Updated this week
• plinder-org / plinder
  Protein Ligand INteraction Dataset and Evaluation Resource
  ☆233Updated last month
• zaixizhang / Awesome-SBDD
  Papers about Structure-based Drug Design (SBDD)
  ☆118Updated 7 months ago
• zjujdj / InteractionGraphNet
  InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…
  ☆45Updated 2 years ago
• Mickdub / gvp
  ☆83Updated last year
• devalab / molgpt
  ☆156Updated 2 years ago