Alternatives and similar repositories for MDFit

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

• oxpig / MolSnapper
  ☆50Updated 3 months ago
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆25Updated 3 months ago
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆29Updated last year
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆51Updated 3 months ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆63Updated last month
• 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.
  ☆50Updated 4 months ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 3 years ago
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆60Updated 3 weeks ago
• Gervasiolab / OpenBPMD
  ☆67Updated 2 years ago
• PatWalters / TS
  Thompson Sampling
  ☆71Updated 3 months ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆61Updated 2 years ago
• novonordisk-research / pepfunn
  Python package for the analysis of natural and modified peptides using a set of modules to study their sequences
  ☆36Updated 3 weeks ago
• DrugBud-Suite / CADD_Vault
  ☆52Updated 4 months ago
• MolecularAI / Lib-INVENT
  ☆56Updated 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…
  ☆25Updated last month
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆35Updated last month
• 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…
  ☆57Updated 3 months ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆70Updated 7 months ago
• Hoecker-Lab / pocketoptimizer
  Binding pocket optimization based on force fields and docking scoring functions
  ☆33Updated 4 months ago
• cosconatilab / PyRMD
  AI-powered Virtual Screening
  ☆84Updated 2 years ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 5 months ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• molecularinformatics / roshambo
  ☆82Updated 11 months ago
• AstraZeneca / peptide-tools
  Collection of tools to calculate properties of natural or synthetic peptides and proteins.
  ☆40Updated 2 weeks ago
• czodrowskilab / VSFlow
  ☆93Updated 5 months ago
• healx / lig3dlens
  ☆55Updated 5 months ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆81Updated 7 months ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆65Updated last month
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆40Updated last year
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆24Updated 2 years ago