Alternatives and similar repositories for MDFit

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

• oxpig / MolSnapper
  ☆52Updated 7 months ago
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆27Updated last month
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆85Updated 3 months ago
• bigginlab / ABFE_workflow
  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
  ☆58Updated 8 months ago
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆29Updated last year
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆56Updated 3 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆48Updated 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…
  ☆28Updated 5 months ago
• Gervasiolab / OpenBPMD
  ☆68Updated 2 years ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆60Updated last month
• MolecularAI / Lib-INVENT
  ☆59Updated 2 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated 2 years ago
• ale94mleon / BindFlow
  A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS
  ☆121Updated 3 weeks ago
• 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…
  ☆59Updated 7 months ago
• yydiao1025 / MacFrag
  ☆28Updated 2 years ago
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆45Updated 5 months ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆73Updated 2 years ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆52Updated 7 months ago
• mahendra-awale / medchem_moves
  ☆47Updated 5 years ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆67Updated 3 weeks 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
• iipharma / transpharmer-repo
  ☆41Updated 8 months ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆33Updated 4 years ago
• michellab / BioSimSpaceTutorials
  ☆25Updated last year
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆34Updated 2 months ago
• healx / lig3dlens
  ☆55Updated 2 months ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆46Updated 4 years ago
• PatWalters / TS
  Thompson Sampling
  ☆78Updated 7 months ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆83Updated 11 months ago
• RPirie96 / RGMolSA
  ☆35Updated last year