Alternatives and similar repositories for pharmacophore-toolkit

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

• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆26Updated 5 months ago
• 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
  ☆17Updated last year
• porekhov / CG_probeMD
  a pipeline for running MD simulations in the presence of probe molecules for druggability assessment
  ☆12Updated last year
• mehdikariim / DockCADD-v2
  DockCADD An automated computational framework for molecular docking
  ☆15Updated 8 months ago
• pritampanda15 / PandaMap
  Ligand-Protein Interaction Mapping
  ☆65Updated 6 months ago
• polizzilab / NISE
  Neural Iterative Selection-Expansion using LASErMPNN and Boltz-2x
  ☆28Updated this week
• molecularmodelingsection / SuMD
  Python code to run Supervised Molecular Dynamics (SuMD) simulations
  ☆15Updated last year
• ld139 / ApoDock_public
  Code for ApoDock
  ☆21Updated 7 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
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆30Updated last month
• iriziotis / Uniprot-PDB-mapper
  Quick mapping of Uniprot sequences to PDB structures
  ☆35Updated 7 months ago
• mqcomplab / bblean
  BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries
  ☆89Updated this week
• liedllab / surface_analyses
  Scores for Hydrophobicity and Charges based on SASAs
  ☆39Updated 5 months ago
• Muzatheking12 / PoseidonQ
  AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps
  ☆17Updated 3 weeks ago
• matteoferla / rdkit_to_params
  Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file
  ☆35Updated 4 months ago
• oxpig / MolSnapper
  ☆52Updated 6 months ago
• tiwarylab / GrASP
  Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention
  ☆54Updated 4 months ago
• dfhahn / protein-ligand-benchmark-analysis
  ☆22Updated 2 years ago
• concept-lab / SiteFerret
  Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest
  ☆13Updated 2 years ago
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆42Updated last week
• Sbolivar16 / MolecularDocking
  Tools for molecular Docking
  ☆27Updated 3 months ago
• Vfold-RNA / RLDOCK
  ☆33Updated last year
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆33Updated 2 years ago
• dkoes / pharmit
  Open-source online virtual screening tools for large databases
  ☆33Updated last year
• KosinskiLab / alphafold3x
  Explicit crosslinks in AlphaFold 3
  ☆23Updated 8 months ago
• novonordisk-research / pepfunn
  Python package for the analysis of natural and modified peptides using a set of modules to study their sequences
  ☆40Updated 2 weeks ago
• NiBoyang / AutoDock-SS
  Use AutoDock for Ligand-based Virtual Screening
  ☆23Updated last year
• Hoecker-Lab / pocketoptimizer
  Binding pocket optimization based on force fields and docking scoring functions
  ☆37Updated 8 months ago
• ci-lab-cz / easydock
  Fully automated docking pipeline (can be run in distributed environments)
  ☆53Updated 2 weeks ago
• AstraZeneca / peptide-tools
  Collection of tools to calculate properties of natural or synthetic peptides and proteins.
  ☆43Updated last week