Alternatives and similar repositories for pharmacophore-toolkit

Users that are interested in pharmacophore-toolkit are comparing it to the libraries listed below

• mehdikariim / DockCADD-v2
  DockCADD An automated computational framework for molecular docking
  ☆15Updated 7 months ago
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆26Updated 5 months ago
• genki-kudo / Pocket-to-Concavity
  Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres
  ☆16Updated last year
• molecularmodelingsection / SuMD
  Python code to run Supervised Molecular Dynamics (SuMD) simulations
  ☆15Updated last year
• concept-lab / SiteFerret
  Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest
  ☆13Updated 2 years ago
• porekhov / CG_probeMD
  a pipeline for running MD simulations in the presence of probe molecules for druggability assessment
  ☆12Updated last year
• chembl / compound_target_pairs_dataset
  Automatic extraction of interacting compound-target pairs from ChEMBL.
  ☆18Updated last month
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆38Updated 7 months ago
• ld139 / ApoDock_public
  Code for ApoDock
  ☆20Updated 6 months ago
• dfhahn / protein-ligand-benchmark-analysis
  ☆22Updated 2 years ago
• BrooksResearchGroup-UM / FASTDock
  FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook
  ☆18Updated 2 years ago
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆30Updated 2 weeks ago
• BIMSBbioinfo / CompassDock
  Official Implementation of CompassDock
  ☆20Updated last year
• bartongroup / LBS-comparison
  This is a GitHub Repository containing the data and code used for a thorough comparison of 11 ligand binding site prediction tools
  ☆16Updated 11 months ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆29Updated last year
• oxpig / MolSnapper
  ☆51Updated 5 months ago
• Muzatheking12 / PoseidonQ
  AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps
  ☆17Updated last month
• ohuelab / QEPPI
  Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions
  ☆18Updated last year
• rareylab / InteractionDrawer
  InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.
  ☆23Updated 2 years ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆26Updated 7 months ago
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆19Updated 6 months ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆34Updated 2 years ago
• Sbolivar16 / MolecularDocking
  Tools for molecular Docking
  ☆27Updated 3 months ago
• NRGlab / Surfaces
  ☆15Updated last month
• polizzilab / NISE
  Neural Iterative Selection-Expansion using LASErMPNN and Boltz-2x
  ☆27Updated 2 weeks ago
• Team-SKI / snippets
  Snippets for common computer-aided drug design tasks
  ☆10Updated 8 years ago
• broadinstitute / DEL-ML-Refactor
  ☆11Updated 6 months ago
• GilbertoPPereira / PROTACability
  ☆12Updated 2 years ago
• molecularmodelinglab / bigbind
  The BigBind protein-ligand binding dataset (and BayesBind benchmark)
  ☆19Updated 11 months ago
• bio-hpc / metascreener
  Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.
  ☆26Updated last week