Alternatives and similar repositories for chemoenzymatic-askcos:

Users that are interested in chemoenzymatic-askcos are comparing it to the libraries listed below

• samgoldman97 / enz-pred
  ☆17Updated 2 years ago
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆21Updated 2 months ago
• daenuprobst / theia
  ☆19Updated 9 months ago
• coleygroup / desp
  Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search (NeurIPS 2024)
  ☆23Updated 3 months ago
• willfinnigan / RetroBioCat
  ☆24Updated 2 years ago
• czodrowskilab / VSFlow
  ☆85Updated 2 months ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆38Updated last year
• MolecularAI / PepINVENT
  ☆23Updated last month
• ci-lab-cz / easydock
  Fully automated docking pipeline (can be run in distributed environments)
  ☆44Updated 2 weeks ago
• hesther / enzymemap
  Python package to atom map, correct and suggest enzymatic reactions
  ☆37Updated last year
• PDBeurope / ccdutils
  A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…
  ☆56Updated last month
• Steinbeck-Lab / coconut
  COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, a…
  ☆26Updated last week
• rochoa85 / PepFun
  Bioinformatics and Cheminformatics protocols for peptide analysis
  ☆41Updated 2 years ago
• dfhahn / protein-ligand-benchmark-analysis
  ☆21Updated last year
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆44Updated 3 years ago
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆25Updated 6 months ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆60Updated last month
• Boehringer-Ingelheim / pyPept
  pyPept: a python library to generate atomistic 2D and 3D representations of peptides
  ☆68Updated 8 months ago
• kamerlinlab / KIF
  KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.
  ☆29Updated 10 months ago
• cthoyt / chembl-downloader
  Write reproducible code for getting and processing ChEMBL
  ☆75Updated 2 months ago
• AstraZeneca / peptide-tools
  Programs to calculate phys-chem properties of synthetic peptides and proteins: isoelectric point and extinction coefficients.
  ☆36Updated last week
• durrantlab / binana
  BINANA (BINding ANAlyzer) analyzes the geometries of predicted ligand poses to identify molecular interactions that contribute to binding…
  ☆17Updated last year
• knu-lcbc / MolForge
  ☆23Updated last year
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆23Updated 3 years ago
• prokia / BioNavi-NP
  Biosynthesis Navigator for Natural Products
  ☆44Updated 2 years ago
• ohuelab / QEPPI
  Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions
  ☆18Updated last year
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆34Updated last year
• tubiana / protocolGromacs
  Automatic gromacs protocol from preparation to production with ligand parametrization through
  ☆68Updated 2 weeks ago
• zhenglz / OnionNet-SFCT
  Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term
  ☆27Updated 4 months ago
• ChatterjeeAyan / AI-Bind
  Interpretable AI pipeline improving binding predictions for novel protein targets and ligands
  ☆29Updated 11 months ago