Alternatives and similar repositories for ShapeLinker:

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

• schwallergroup / augmented_memory
  Augmented Memory and Beam Enumeration implementation
  ☆23Updated 9 months ago
• MolecularAI / maize-contrib
  Contributed and additional nodes for maize
  ☆14Updated this week
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆20Updated 2 months ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]
  ☆56Updated 2 months ago
• rareylab / InteractionDrawer
  InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.
  ☆20Updated last year
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆25Updated last week
• biomed-AI / DiffDec
  ☆32Updated 9 months ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆37Updated last year
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆24Updated 5 months ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆32Updated last year
• rinikerlab / molecular_time_series
  Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9
  ☆20Updated 11 months ago
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆40Updated last month
• maabuu / posebusters_em
  Energy minimization post-processing used in PoseBusters
  ☆12Updated last year
• Genentech / cremp
  CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning
  ☆11Updated 7 months ago
• MolecularAI / Lib-INVENT-dataset
  ☆19Updated 2 years ago
• keiserlab / autofragdiff
  ☆27Updated 10 months ago
• oxpig / MolSnapper
  ☆23Updated 4 months ago
• yasminenahal / hitl-al-gomg
  Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…
  ☆14Updated 4 months ago
• grzsko / ASAP
  ☆13Updated 2 years 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
• LindeSchoenmaker / SMILES-corrector
  ☆26Updated 11 months ago
• Honza-R / PL-REX
  Data set of protein-ligand complexes with reliable experimental structures and affinities
  ☆29Updated last month
• HySonLab / Ligand_Generation
  Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning
  ☆28Updated 10 months ago
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆25Updated 5 months ago
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆23Updated this week
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated last year
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 4 years ago
• AspirinCode / GENiPPI
  Interface-aware molecular generative framework for protein-protein interaction modulators
  ☆13Updated 3 months ago
• czodrowskilab / 5minfame
  ☆37Updated last year