Alternatives and similar repositories for overlapping_assays

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

• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆84Updated 11 months ago
• oxpig / MolSnapper
  ☆53Updated 7 months ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆48Updated 2 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆56Updated 3 years ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆86Updated last week
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆37Updated last year
• RPirie96 / RGMolSA
  ☆35Updated last year
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆19Updated last year
• healx / lig3dlens
  ☆55Updated 2 weeks ago
• mahendra-awale / medchem_moves
  ☆47Updated 5 years ago
• matteoferla / Python_SmallWorld_API
  An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)
  ☆45Updated last year
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆63Updated last month
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 9 months ago
• ci-lab-cz / easydock
  Fully automated docking pipeline (can be run in distributed environments)
  ☆53Updated this week
• PatWalters / TS
  Thompson Sampling
  ☆78Updated 7 months ago
• CDDLeiden / Papyrus-scripts
  ☆22Updated 2 years ago
• polaris-hub / polaris-method-comparison
  Experiments for the method comparison paper.
  ☆35Updated 2 months ago
• otayfuroglu / deepQM
  ☆28Updated 7 months ago
• PatWalters / workshop
  ☆66Updated 4 years ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆82Updated 2 months ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆75Updated 2 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆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.
  ☆58Updated last week
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆83Updated 3 weeks ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆77Updated 2 years ago
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆74Updated last month
• molecularinformatics / roshambo2
  ☆38Updated 4 months ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆34Updated 3 months ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆78Updated 11 months ago
• molecularinformatics / roshambo
  ☆91Updated last year