Alternatives and similar repositories for biosimspace_tutorials

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

• 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
• michellab / BioSimSpaceTutorials
  ☆25Updated last year
• 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
• pablo-arantes / ParametrizANI
  Free Parametrization for Small Molecules
  ☆50Updated 3 months ago
• WIMNZhao / AIR
  AI-augmented R-group exploration in medicinal chemistry
  ☆20Updated last year
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆28Updated 2 weeks ago
• molecularinformatics / roshambo2
  ☆39Updated 5 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.
  ☆60Updated 3 weeks ago
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆24Updated 3 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆56Updated 3 years ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆39Updated 2 years ago
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated last year
• JecaTosovic / WaterNetworkAnalysis
  Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis
  ☆18Updated 3 months ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• Exscientia / plif_validity
  Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"
  ☆19Updated last year
• Shualdon / QupKake
  ☆35Updated last year
• drazen-petrov / SMArt
  ☆30Updated 3 weeks 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
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆28Updated last year
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆47Updated last year
• EBjerrum / pdchemchain
  Rapid construction of chemical pipelines in interactive notebooks and cli usage
  ☆12Updated last year
• otayfuroglu / deepQM
  ☆28Updated 8 months ago
• RPirie96 / RGMolSA
  ☆35Updated last year
• quantaosun / NAMD-FEP
  Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…
  ☆26Updated 2 months ago
• MobleyLab / alchemical-setup
  ☆16Updated 9 years ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆35Updated 3 months ago
• ksy141 / mstool
  Multiscale Simulation Tool for Backmapping
  ☆22Updated 4 months ago
• chonglab-pitt / wedap
  Weighted Ensemble Data Analysis and Plotting
  ☆25Updated last month
• arwalkerlab / AutoParams
  ☆28Updated 2 years ago
• HITS-MCM / tauRAMD
  Computation of the drug-target relative residence times from RAMD simulations
  ☆20Updated last year