Alternatives and similar repositories for isoRMSD

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

• huichenggong / Learning-Computation-with-Chenggong
  ☆39Updated 10 months ago
• zchwang / DeepRMSD-Vina_Optimization
  DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.
  ☆42Updated last year
• PKUGaoGroup / DSDP
  Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …
  ☆57Updated 6 months ago
• ComputArtCMCG / PLANET
  ☆58Updated last year
• Hoecker-Lab / pocketoptimizer
  Binding pocket optimization based on force fields and docking scoring functions
  ☆32Updated last month
• JoaoRodrigues / openmm_scripts
  Collection of Python scripts to setup and run simulations with OpenMM
  ☆17Updated 4 years ago
• matteoferla / rdkit_to_params
  Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file
  ☆32Updated last year
• karanicolaslab / PROTAC_ternary
  ☆18Updated 2 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆53Updated 2 years ago
• CharlesHahn / DuIvy
  some scripts for analysis of MD and CADD. And some tutorials.
  ☆54Updated 9 months ago
• tiejundong / FlexPose
  FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.
  ☆54Updated last year
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆60Updated this week
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆44Updated last week
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆61Updated 4 months ago
• oxpig / MolSnapper
  ☆42Updated last week
• zjujdj / InteractionGraphNet
  InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…
  ☆44Updated last year
• quantaosun / Dock-MD-FEP
  Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…
  ☆54Updated 3 weeks ago
• GHeinzelmann / GHOAT.py
  The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.
  ☆18Updated this week
• biocheming / watvina
  implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
  ☆62Updated last month
• Hoecker-Lab / protlego
  Automated construction of protein chimeras and their analysis.
  ☆14Updated last year
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆31Updated 6 years ago
• sc8668 / GenScore
  ☆34Updated 11 months ago
• zhenglz / OnionNet-SFCT
  Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term
  ☆27Updated 5 months ago
• briandasantini / cPEPmatch
  Tool to design cyclic peptides that mimic proteins and target their binding partners.
  ☆12Updated 10 months ago
• pfizer-opensource / pfabnet-viscosity
  ☆13Updated 2 years ago
• HITS-MBM / conan
  Analysis of contacts in molecular dynamics trajectories
  ☆42Updated 5 years ago
• sun-heqi / MultiPPIMI
  A deep learning framework for predicting interactions between protein-protein interaction targets and modulators
  ☆14Updated last year
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆47Updated 2 weeks ago
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆23Updated last week
• HuiLiuCode / MDBuilder
  model builder for molecular dynamics simulations
  ☆13Updated 2 years ago