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.
  ☆85Updated last year
• healx / lig3dlens
  ☆55Updated last month
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated 2 years ago
• polaris-hub / polaris-method-comparison
  Experiments for the method comparison paper.
  ☆35Updated 3 months ago
• matteoferla / Python_SmallWorld_API
  An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)
  ☆45Updated 2 years ago
• RPirie96 / RGMolSA
  ☆35Updated last year
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆48Updated 2 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆77Updated 2 years ago
• oxpig / MolSnapper
  ☆53Updated 8 months ago
• PatWalters / TS
  Thompson Sampling
  ☆78Updated 8 months ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 10 months ago
• mahendra-awale / medchem_moves
  ☆47Updated 5 years ago
• CDDLeiden / Papyrus-scripts
  ☆22Updated 2 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆56Updated 3 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.
  ☆60Updated last month
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆33Updated 5 years ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆86Updated last week
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆67Updated this week
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆52Updated 8 months ago
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆29Updated last year
• MolecularAI / Lib-INVENT
  ☆63Updated 2 years ago
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆19Updated last year
• mayrf / pkasolver
  toolkit for prediction pKa values of small molecules via graph convolutional networks
  ☆70Updated 3 years ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated 2 years ago
• ci-lab-cz / easydock
  Fully automated docking pipeline (can be run in distributed environments)
  ☆53Updated 2 weeks ago
• molecularinformatics / roshambo
  ☆92Updated last year
• prcurran / hotspots
  A knowledge-based method for determining small molecule binding "hotspots".
  ☆37Updated last year
• cimm-kzn / 3D-MIL-QSAR
  Conformer multi-instance machine Learning
  ☆59Updated 3 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆82Updated 2 months ago
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆76Updated 2 months ago