Alternatives and similar repositories for MacFrag

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

• MolecularAI / Lib-INVENT-dataset
  ☆20Updated 2 years ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 4 years ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆30Updated 3 months ago
• molML / traversing_chem_space
  ☆27Updated last year
• iipharma / transpharmer-repo
  ☆39Updated 5 months ago
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆26Updated 2 months ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆45Updated 3 years ago
• micahwang / RELATION
  ☆17Updated 2 years ago
• Shihang-Wang-58 / DeepSA
  A Deep-learning Driven Predictor of Compound Synthesis Accessibility
  ☆32Updated 3 months ago
• oxpig / MolSnapper
  ☆51Updated 4 months ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated 2 years ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆70Updated 2 weeks ago
• oxpig / DEVELOP
  ☆55Updated last year
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• mahendra-awale / medchem_moves
  ☆46Updated 4 years ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆50Updated 4 months ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆82Updated 8 months ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated 2 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆32Updated last year
• MarcMoesser / Protein-Ligand-Interaction-Graphs
  ☆40Updated 2 years ago
• Zhang-Runze / PackDock
  PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
  ☆34Updated 11 months ago
• ashipiling / GPT_3DSMILES
  ☆30Updated 3 weeks ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆45Updated 4 years ago
• OdinZhang / FragGen
  This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry
  ☆27Updated 5 months ago
• hnlab / BindingNet
  ☆25Updated last year
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆29Updated last year
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆43Updated last year
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated last month