Alternatives and similar repositories for neutromeratio

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

• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• choderalab / kinase-metadynamics
  To run metadynamics simulations using openMM (based on Peter Eastman's script)
  ☆12Updated 6 years ago
• PatWalters / EFMC
  Code to accompany "Practical Cheminformatics With Open Source Software"
  ☆16Updated 3 years ago
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆25Updated this week
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆21Updated last year
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆33Updated last year
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• michellab / BioSimSpaceTutorials
  ☆25Updated last year
• Honza-R / PL-REX
  Data set of protein-ligand complexes with reliable experimental structures and affinities
  ☆30Updated 3 months ago
• MobleyLab / alchemical-setup
  ☆15Updated 8 years ago
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆23Updated last month
• choderalab / qmlify
  ☆43Updated 3 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
• shirtsgroup / cg_openmm
  Tools to build coarse grained models and perform simulations with OpenMM
  ☆24Updated 2 years ago
• Xundrug / MolTaut
  MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water
  ☆17Updated 2 years ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆41Updated last year
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆22Updated 6 months ago
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆26Updated 6 months ago
• otayfuroglu / deepQM
  ☆28Updated 3 weeks ago
• wjm41 / soapgp
  Molecular Property Prediction using GP with a SOAP kernel
  ☆21Updated 4 years ago
• samplchallenges / SAMPL8
  Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges
  ☆24Updated last week
• ljmartin / dockop
  faster docking
  ☆19Updated 4 years ago
• Gervasiolab / Gervasio-Protein-Dynamics
  A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery
  ☆12Updated 2 months ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆20Updated 4 years ago
• ambrishroy / LIGSIFT
  LIGSIFT: An open-source tool for ligand structural alignment and virtual screening
  ☆15Updated 7 years ago
• OpenEye-Contrib / TautEnum
  Program to create tautomers and ionisation states relevant to physiological pH.
  ☆10Updated 8 years ago
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago