Alternatives and similar repositories for Protein-Ligand-Interaction-Graphs

Users that are interested in Protein-Ligand-Interaction-Graphs are comparing it to the libraries listed below

• oxpig / MolSnapper
  ☆53Updated 7 months ago
• MatthewMasters / EDM-Dock
  ☆32Updated 2 years ago
• oxpig / DEVELOP
  ☆56Updated last year
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆48Updated 2 years ago
• mahendra-awale / medchem_moves
  ☆47Updated 5 years ago
• MolecularAI / Lib-INVENT
  ☆61Updated 2 years ago
• zchwang / OnionNet-2
  OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.
  ☆22Updated last year
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆45Updated last year
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆83Updated 3 weeks ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆63Updated last month
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆67Updated last year
• micahwang / RELATION
  ☆17Updated 3 years ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆33Updated 4 years ago
• Zhang-Runze / PackDock
  PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
  ☆39Updated 2 months ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆83Updated 11 months ago
• iipharma / transpharmer-repo
  ☆41Updated 9 months ago
• drorlab / combind
  Integrated physics-based and ligand-based modeling.
  ☆68Updated 2 months ago
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆65Updated last month
• czodrowskilab / Machine-learning-meets-pKa
  ☆77Updated 2 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆45Updated 3 years ago
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆19Updated last year
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆46Updated 4 years ago
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆42Updated last year
• pfizer-opensource / transform-molecules
  ☆17Updated 2 years ago
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆29Updated 5 months ago
• zchwang / DeepRMSD-Vina_Optimization
  DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.
  ☆43Updated last year
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆29Updated last year
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆31Updated 7 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆91Updated last year
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆91Updated 3 months ago