Alternatives and similar repositories for DockM8

Users that are interested in DockM8 are comparing it to the libraries listed below

• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆48Updated 2 years ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆56Updated last week
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆86Updated this week
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆67Updated 11 months ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆56Updated 3 years ago
• oxpig / MolSnapper
  ☆52Updated 7 months 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.
  ☆58Updated last week
• czodrowskilab / Machine-learning-meets-pKa
  ☆77Updated 2 years ago
• czodrowskilab / VSFlow
  ☆99Updated 10 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 last year
• mahendra-awale / medchem_moves
  ☆47Updated 5 years ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆34Updated 3 months ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆83Updated 3 weeks ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆63Updated last month
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆45Updated 3 years ago
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆55Updated 2 years ago
• molecularinformatics / roshambo
  ☆91Updated last year
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆91Updated 3 months ago
• ci-lab-cz / easydock
  Fully automated docking pipeline (can be run in distributed environments)
  ☆53Updated last week
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆67Updated last month
• THGLab / SynLlama
  Code Space of SynLlama
  ☆39Updated last week
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆42Updated last year
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 9 months ago
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆19Updated last year
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆28Updated 3 weeks ago
• ale94mleon / moldrug
  moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​
  ☆39Updated last month
• durrantlab / binana
  BINANA (BINding ANAlyzer) analyzes the geometries of predicted ligand poses to identify molecular interactions that contribute to binding…
  ☆23Updated 5 months ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆89Updated 8 months ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆74Updated 2 years ago
• xuhuihuang / featuredock
  FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer
  ☆38Updated last year