Alternatives and similar repositories for Chemoinformatics-compiliation

Users that are interested in Chemoinformatics-compiliation are comparing it to the libraries listed below

• osmoai / osmordred
  Mordred port in cpp
  ☆54Updated 11 months ago
• HoffOskar / ML_From_Scratch
  Creating machine learning algorithms from scratch
  ☆19Updated 9 months ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆85Updated last year
• ale94mleon / moldrug
  moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​
  ☆39Updated 3 months ago
• JanoschMenke / metis
  Python-based GUI to collect Feedback of Chemist in Molecules
  ☆53Updated last year
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆60Updated 3 months ago
• DrugBud-Suite / CADD_Vault
  ☆63Updated 10 months ago
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆45Updated 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.
  ☆60Updated last month
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆69Updated 3 months ago
• polaris-hub / polaris-method-comparison
  Experiments for the method comparison paper.
  ☆35Updated 4 months ago
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆23Updated 2 years ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 11 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆85Updated 3 months ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆49Updated 2 years ago
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆46Updated 2 weeks ago
• PatWalters / TS
  Thompson Sampling
  ☆79Updated 9 months ago
• oxpig / MolSnapper
  ☆54Updated 9 months ago
• PatWalters / workshop
  ☆66Updated 4 years ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆88Updated 2 weeks ago
• Sanofi-Public / IDD-papers-generative-applicability-domains
  Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.
  ☆13Updated 11 months ago
• RPirie96 / RGMolSA
  ☆35Updated last year
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆66Updated last year
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆56Updated 3 years ago
• mahendra-awale / medchem_moves
  ☆49Updated 5 years ago
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆51Updated 3 months ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆67Updated 2 weeks ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆40Updated 2 years ago
• MolecularAI / Lib-INVENT
  ☆64Updated 2 years ago
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆29Updated last year