Alternatives and similar repositories for QupKake:

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

• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years 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.
  ☆48Updated 3 weeks ago
• osmoai / osmordred
  Mordred port in cpp
  ☆48Updated last month
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated 2 weeks ago
• drazen-petrov / SMArt
  ☆27Updated last month
• RPirie96 / RGMolSA
  ☆34Updated last year
• openforcefield / ccpbiosim-2023
  Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week
  ☆30Updated last year
• Shualdon / QupKake
  ☆27Updated 10 months ago
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆65Updated last month
• frog2000 / Spacial-Score
  A Comprehensive Topological Complexity Indicator for Small Molecules
  ☆17Updated 7 months 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
• 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…
  ☆31Updated 3 weeks ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆35Updated last year
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• arwalkerlab / AutoParams
  ☆26Updated last year
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆22Updated this week
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• OpenFreeEnergy / IndustryBenchmarks2024
  Repository for the 2024 OpenFE industry benchmark efforts
  ☆16Updated 2 weeks ago
• rdkit / UGM_2024
  13th RDKit UGM. 11-13 September in Zurich, Switzerland
  ☆25Updated 4 months ago
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated 11 months ago
• emleddin / research-scripts
  Different run and analysis scripts as described in the research guides.
  ☆13Updated 2 years ago
• PatWalters / TS
  Thompson Sampling
  ☆66Updated last week
• Gervasiolab / OpenBPMD
  ☆57Updated last year
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated last year
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆45Updated 4 years ago
• coleygroup / sparrow
  ☆49Updated last month
• OpenFreeEnergy / kartograf
  This package contains tools for setting up hybrid-topology FE calculations
  ☆28Updated this week
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆37Updated 2 weeks ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆61Updated 3 months ago
• michellab / BioSimSpaceTutorials
  ☆25Updated last year