Alternatives and similar repositories for ParametrizANI

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

• shirtsgroup / cg_openmm
  Tools to build coarse grained models and perform simulations with OpenMM
  ☆25Updated 3 years ago
• OpenBioSim / biosimspace_tutorials
  A tutorials suite for BioSimSpace.
  ☆34Updated 3 months ago
• chonglab-pitt / wedap
  Weighted Ensemble Data Analysis and Plotting
  ☆25Updated last month
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆24Updated 3 years ago
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆34Updated 2 years ago
• dlukauskis / funnel_maker
  Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.
  ☆15Updated 3 weeks ago
• Honza-R / PL-REX
  Data set of protein-ligand complexes with reliable experimental structures and affinities
  ☆44Updated 3 months ago
• molecularmodelingsection / TTMD
  Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations
  ☆20Updated last year
• oxpig / AEV-PLIG
  ☆27Updated 11 months ago
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆46Updated 2 months ago
• michellab / BioSimSpaceTutorials
  ☆25Updated 2 years ago
• rinikerlab / reeds
  This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…
  ☆32Updated 7 months ago
• Exscientia / plif_validity
  Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"
  ☆19Updated last year
• ksy141 / mstool
  Multiscale Simulation Tool for Backmapping
  ☆22Updated 4 months ago
• ParImmune / SINAPs
  ☆18Updated 4 years ago
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆28Updated last week
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆56Updated 3 years ago
• rinikerlab / restraintmaker
  Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…
  ☆19Updated 3 years ago
• JecaTosovic / WaterNetworkAnalysis
  Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis
  ☆18Updated this week
• otayfuroglu / deepQM
  ☆29Updated 8 months ago
• AnyoLabs / 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…
  ☆17Updated last year
• mqcomplab / PRIME
  protein structure prediction with precision
  ☆26Updated last year
• seekrcentral / seekr2
  Simulation-Enabled Estimation of Kinetic Rates - Version 2
  ☆34Updated last month
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆35Updated 4 months ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆86Updated last week
• yiqichenshallwetalk / FEP-on-GPU-Workflow
  ☆32Updated 7 months ago
• choderalab / kinase-metadynamics
  To run metadynamics simulations using openMM (based on Peter Eastman's script)
  ☆13Updated 6 years ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated 2 years ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• MottaStefano / PathDetect-SOM
  A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)
  ☆10Updated 4 years ago