Alternatives and similar repositories for fepsuite

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

• MiaoLab20 / pyreweighting
  ☆28Updated last year
• ParImmune / SINAPs
  ☆18Updated 3 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago
• ParkerdeWaal / AMBER-Maestro-lipid-tutorial
  Tutorial to build AMBER compatable protein+lipid systems
  ☆15Updated 8 years ago
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆19Updated 2 months ago
• julie-forman-kay-lab / IDPConformerGenerator
  Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space
  ☆23Updated 2 months ago
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆22Updated 2 years ago
• michellab / BioSimSpaceTutorials
  ☆25Updated last year
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆41Updated last year
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year
• JoaoRodrigues / openmm_scripts
  Collection of Python scripts to setup and run simulations with OpenMM
  ☆17Updated 5 years ago
• shirtsgroup / cg_openmm
  Tools to build coarse grained models and perform simulations with OpenMM
  ☆24Updated 2 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• susanhleung / SuCOS
  ☆19Updated 6 years ago
• i-TripleD / iScore
  Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…
  ☆15Updated 11 months ago
• JecaTosovic / WaterNetworkAnalysis
  Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis
  ☆17Updated 7 months ago
• williamdlees / AmberUtils
  Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods
  ☆20Updated 5 years ago
• Exscientia / plif_validity
  Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"
  ☆16Updated 8 months ago
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆23Updated last month
• Gervasiolab / Gervasio-Protein-Dynamics
  A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery
  ☆12Updated 2 months ago
• samplchallenges / SAMPL9
  ☆29Updated last year
• kamerlinlab / KIF
  KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.
  ☆29Updated this week
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆33Updated last year
• linfranksong / Input_TI
  ☆10Updated 5 years ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆20Updated 4 years ago
• 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
• vanderkamp / enlighten2
  Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems
  ☆19Updated 3 years ago
• choderalab / qmlify
  ☆43Updated 3 years ago
• limresgrp / FMAP_v1
  Codes to use funnel-metadynamics and funnel metadynamics automated protocol
  ☆29Updated 3 years ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆25Updated 2 weeks ago