Alternatives and similar repositories for Icolos:

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

• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆73Updated last month
• RPirie96 / RGMolSA
  ☆33Updated 11 months ago
• PatWalters / TS
  Thompson Sampling
  ☆60Updated last month
• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆44Updated last year
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆44Updated 3 years ago
• MolecularAI / Lib-INVENT
  ☆56Updated last year
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆37Updated 2 weeks ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆43Updated this week
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆27Updated last month
• karagol-taner / Molecular-Dynamics-on-AWS-and-Cloud-Computing
  Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services
  ☆15Updated 2 months ago
• rdkit / PREFER
  ☆28Updated last year
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆18Updated last year
• choderalab / qmlify
  ☆43Updated 3 years ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]
  ☆47Updated last month
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• cimm-kzn / 3D-MIL-QSAR
  MIL for ligand bioactivity prediction
  ☆55Updated 6 months ago
• RekerLab / DeepDelta
  DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…
  ☆46Updated 11 months ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆37Updated last year
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆34Updated 9 months ago
• otayfuroglu / deepQM
  ☆26Updated 8 months ago
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆50Updated 2 weeks ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago
• czodrowskilab / VSFlow
  ☆86Updated last year
• molecularinformatics / roshambo
  ☆71Updated 5 months ago
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆30Updated 6 years ago
• sriniker / TDT-tutorial-2014
  Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…
  ☆24Updated 7 years ago