Alternatives and similar repositories for MacFrag

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

• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆24Updated last year
• OdinZhang / FragGen
  This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry
  ☆24Updated last month
• MolecularAI / Lib-INVENT-dataset
  ☆20Updated 2 years ago
• hnlab / BindingNet
  ☆25Updated 10 months ago
• oxpig / MolSnapper
  ☆42Updated this week
• micahwang / RELATION
  ☆16Updated 2 years ago
• Zhang-Runze / PackDock
  PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
  ☆34Updated 7 months ago
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆18Updated last year
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆33Updated 2 weeks ago
• ashipiling / GPT_3DSMILES
  ☆23Updated 4 months ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆25Updated 3 weeks ago
• akiyamalab / cycpeptmp
  Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides
  ☆21Updated this week
• molML / traversing_chem_space
  ☆22Updated 8 months ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 4 years ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆41Updated last month
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated last year
• monterosatx / molecular-surface-mining
  Code used to mine surfaces.
  ☆14Updated 2 months ago
• oxpig / DEVELOP
  ☆55Updated last year
• michellab / BioSimSpaceTutorials
  ☆25Updated last year
• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆11Updated 2 years ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆61Updated 4 months ago
• karanicolaslab / PROTAC_ternary
  ☆18Updated 2 years ago
• OdinZhang / Delete
  A universal structure-directed lead optimization
  ☆40Updated last month
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆60Updated last week
• gaoqiweng / PROTAC-Model
  Integrative modeling of PROTAC-mediated ternary complex
  ☆26Updated 3 years ago
• qiangbo1222 / Uni-RXN-official
  ☆27Updated last year
• kotori-y / pySmash
  Smash molecule and obtain significant fragments
  ☆18Updated 3 years ago
• jp43 / DockBox
  Python package to facilitate the use of popular docking software
  ☆16Updated last year
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated last year
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year