Alternatives and similar repositories for REINVENT4

Users that are interested in REINVENT4 are comparing it to the libraries listed below

• chemosim-lab / ProLIF
  Interaction Fingerprints for protein-ligand complexes and more
  ☆460Updated last week
• gnina / gnina
  A deep learning framework for molecular docking
  ☆815Updated last month
• MolecularAI / Reinvent
  ☆366Updated 7 months ago
• pharmai / plip
  Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…
  ☆623Updated last month
• Discngine / fpocket
  fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…
  ☆425Updated last year
• microsoft / AI2BMD
  AI-powered ab initio biomolecular dynamics simulation
  ☆559Updated 10 months ago
• pablo-arantes / making-it-rain
  Cloud-based molecular simulations for everyone
  ☆461Updated last month
• BenevolentAI / guacamol
  Benchmarks for generative chemistry
  ☆489Updated last year
• zrqiao / NeuralPLexer
  NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model
  ☆315Updated 2 months ago
• maabuu / posebusters
  Plausibility checks for generated molecule poses.
  ☆345Updated 2 weeks ago
• openmm / pdbfixer
  PDBFixer fixes problems in PDB files
  ☆609Updated last month
• HannesStark / EquiBind
  EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
  ☆530Updated 10 months ago
• arneschneuing / DiffSBDD
  A Euclidean diffusion model for structure-based drug design.
  ☆480Updated 6 months ago
• AspirinCode / papers-for-molecular-design-using-DL
  List of Molecular and Material design using Generative AI and Deep Learning
  ☆890Updated 2 weeks ago
• rdkit / rdkit-tutorials
  Tutorials to learn how to work with the RDKit
  ☆303Updated 2 years ago
• swansonk14 / admet_ai
  Training and prediction scripts for Chemprop models trained on ADMET datasets
  ☆249Updated 3 months ago
• PatWalters / resources_2025
  Machine Learning in Drug Discovery Resources 2024
  ☆247Updated 7 months ago
• rdk / p2rank
  P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.
  ☆370Updated 2 weeks ago
• plinder-org / plinder
  Protein Ligand INteraction Dataset and Evaluation Resource
  ☆266Updated 2 weeks ago
• baker-laboratory / rf_diffusion_all_atom
  Public RFDiffusionAA repo
  ☆456Updated last year
• t7morgen / misato-dataset
  ☆229Updated 2 weeks ago
• volkamerlab / teachopencadd
  TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
  ☆942Updated last week
• forlilab / Meeko
  Interface for AutoDock, molecule parameterization
  ☆319Updated 2 weeks ago
• pengxingang / Pocket2Mol
  Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
  ☆378Updated 2 years ago
• dauparas / LigandMPNN
  ☆511Updated 10 months ago
• Valdes-Tresanco-MS / gmx_MMPBSA
  gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
  ☆287Updated 2 weeks ago
• luwei0917 / DynamicBind
  repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model
  ☆277Updated this week
• jensengroup / propka
  PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
  ☆328Updated last year
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆257Updated last week
• mordred-descriptor / mordred
  a molecular descriptor calculator
  ☆450Updated last year