Alternatives and similar repositories for OpenPharmacophore

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

• PatWalters / TS
  Thompson Sampling
  ☆69Updated 2 months ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆77Updated 2 years ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆35Updated last year
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆67Updated 6 months ago
• molecularinformatics / roshambo
  ☆81Updated 10 months ago
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆56Updated this week
• Gervasiolab / OpenBPMD
  ☆65Updated last year
• 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.
  ☆50Updated 3 months ago
• quantaosun / Dock-MD-FEP
  Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…
  ☆57Updated 2 months ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆65Updated this week
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆25Updated 2 months ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated last week
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆50Updated 3 weeks ago
• cimm-kzn / 3D-MIL-QSAR
  Ligand bioactivity prediction
  ☆58Updated 11 months ago
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆53Updated 2 years ago
• healx / lig3dlens
  ☆54Updated 4 months ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 4 years ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆44Updated 4 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated last year
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆81Updated 6 months ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• RPirie96 / RGMolSA
  ☆34Updated last year
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆49Updated 2 months ago
• dkoes / pharmit
  Open-source online virtual screening tools for large databases
  ☆27Updated last year
• michellab / BioSimSpaceTutorials
  ☆25Updated last year
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆59Updated 2 years ago
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆47Updated 5 months ago
• ale94mleon / moldrug
  moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​
  ☆37Updated 3 weeks ago
• DrugBud-Suite / CADD_Vault
  ☆51Updated 3 months ago