Alternatives and similar repositories for ShapeLinker

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

• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆22Updated this week
• HySonLab / Ligand_Generation
  Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning
  ☆30Updated last year
• biomed-AI / DiffDec
  ☆34Updated 11 months ago
• MolecularAI / maize-contrib
  Contributed and additional nodes for maize
  ☆14Updated 2 months ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆29Updated 2 years ago
• ninglab / DiffSMol
  ☆25Updated last week
• oxpig / MolSnapper
  ☆45Updated 3 weeks ago
• AspirinCode / GENiPPI
  Interface-aware molecular generative framework for protein-protein interaction modulators
  ☆14Updated 5 months ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆24Updated 7 months ago
• maabuu / posebusters_em
  Energy minimization post-processing used in PoseBusters
  ☆11Updated 2 months ago
• Genentech / cremp
  CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning
  ☆13Updated 9 months ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆33Updated last year
• vsomnath / flexdock
  Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)
  ☆41Updated 3 weeks ago
• MolecularAI / Lib-INVENT-dataset
  ☆20Updated 2 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆22Updated 2 years ago
• biomed-AI / DRlinker
  ☆24Updated 2 years ago
• oxpig / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆13Updated last year
• ELELAB / PDBminer
  scripts to find PBD structures for cancer driver proteins
  ☆31Updated 3 months ago
• molecularmodelinglab / plantain
  Fast and accurate molecular docking with an AI pose scoring function
  ☆39Updated last year
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆25Updated 2 weeks ago
• zchwang / IGModel
  This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.
  ☆18Updated 5 months ago
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆44Updated 4 months ago
• THGLab / SynLlama
  Code Space of SynLlama
  ☆17Updated last month
• karma211225 / KarmaLoop
  Highly accurate and efficient deep learning paradigm for full-atom protein loop modeling with KarmaLoop
  ☆12Updated 11 months ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆41Updated last year
• MatthewMasters / EDM-Dock
  ☆32Updated 2 years ago
• rinikerlab / molecular_time_series
  Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9
  ☆20Updated last year
• molML / traversing_chem_space
  ☆22Updated 9 months ago
• ohuelab / QEPPI
  Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions
  ☆18Updated last year