Alternatives and similar repositories for myopic-mces

Users that are interested in myopic-mces are comparing it to the libraries listed below

• AstraZeneca / peptide-tools
  Collection of tools to calculate properties of natural or synthetic peptides and proteins.
  ☆41Updated 3 weeks ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆79Updated last month
• ci-lab-cz / easydock
  Fully automated docking pipeline (can be run in distributed environments)
  ☆50Updated 3 weeks ago
• yydiao1025 / MacFrag
  ☆27Updated 2 years ago
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆19Updated last year
• molML / traversing_chem_space
  ☆27Updated last year
• RekerLab / DeepDelta
  DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…
  ☆46Updated last year
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆55Updated 3 years ago
• oxpig / MolSnapper
  ☆51Updated 5 months ago
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆29Updated last year
• dkoes / pharmit
  Open-source online virtual screening tools for large databases
  ☆30Updated last year
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆55Updated 5 months ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• otayfuroglu / deepQM
  ☆28Updated 5 months ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆52Updated 3 months ago
• JanoschMenke / metis
  Python-based GUI to collect Feedback of Chemist in Molecules
  ☆52Updated 11 months ago
• prcurran / hotspots
  A knowledge-based method for determining small molecule binding "hotspots".
  ☆37Updated last year
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 7 months ago
• ale94mleon / moldrug
  moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​
  ☆37Updated last week
• healx / lig3dlens
  ☆55Updated last week
• NiBoyang / AutoDock-SS
  Use AutoDock for Ligand-based Virtual Screening
  ☆23Updated last year
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆29Updated last month
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆26Updated 4 months ago
• chonglab-pitt / wedap
  Weighted Ensemble Data Analysis and Plotting
  ☆24Updated 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)
  ☆43Updated last year
• isakvals / AEV-PLIG
  ☆17Updated 6 months ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆34Updated 2 years ago
• vktrannguyen / MLSF-protocol
  ☆39Updated last year
• liedllab / surface_analyses
  Scores for Hydrophobicity and Charges based on SASAs
  ☆37Updated 3 months ago
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆66Updated last month