Alternatives and similar repositories for MolSculptor

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

• oxpig / fragment-ranking
  A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …
  ☆9Updated 2 years ago
• CQ-zhang-2016 / Rag2Mol
  Structure-based drug design based on Retrieval Augmented Generation
  ☆18Updated 10 months ago
• molecularmodelinglab / bigbind
  The BigBind protein-ligand binding dataset (and BayesBind benchmark)
  ☆19Updated 8 months ago
• Brian-hongyan / DeepCoSI
  DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.
  ☆13Updated last year
• oxpig / AEV-PLIG
  ☆22Updated 5 months ago
• i-TripleD / iScore
  Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…
  ☆16Updated last year
• rareylab / InteractionDrawer
  InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.
  ☆22Updated last year
• SongXia-NYU / DiffDock-NMDN
  ☆16Updated 9 months ago
• AspirinCode / GENiPPI
  Interface-aware molecular generative framework for protein-protein interaction modulators
  ☆15Updated 7 months ago
• joewah / PheSAExamples
  ☆11Updated last year
• maabuu / posebusters_em
  Energy minimization post-processing used in PoseBusters
  ☆12Updated 4 months ago
• chembl / compound_target_pairs_dataset
  Automatic extraction of interacting compound-target pairs from ChEMBL.
  ☆17Updated 2 months ago
• Hwoo-Kim / DeepBioisostere
  Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties
  ☆20Updated last week
• f-rianjongdee / bbSelect
  ☆12Updated last year
• keiserlab / autofragdiff
  Autoregressive fragment-based diffusion for target-aware ligand design
  ☆29Updated last year
• drorlab / GLOW_IVES
  ☆15Updated last year
• durrantlab / subpex
  SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…
  ☆16Updated last month
• oxpig / MolSnapper
  ☆50Updated 3 months ago
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆19Updated 4 months ago
• BrooksResearchGroup-UM / FASTDock
  FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook
  ☆18Updated 2 years ago
• FatimaNoor74 / VirtuDockDL
  ☆19Updated 10 months ago
• aivant / ShapeLinker
  ☆23Updated last year
• meyresearch / ActiveLearning_BindingAffinity
  Benchmarking active learning protocols for ligand binding affinity prediction
  ☆12Updated last year
• sekijima-lab / DiffInt
  ☆17Updated 2 months ago
• molML / traversing_chem_space
  ☆25Updated 11 months ago
• keiserlab / autoparty
  ML-guided visual inspection for molecular docking
  ☆18Updated 2 months ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆26Updated 4 months ago
• NilsDunlop / PROTACFold
  A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.
  ☆27Updated 3 weeks ago
• sekijima-lab / SIEVE-Score
  SIEVE-Score: interaction energy-based virtual screening method based on random forest.
  ☆15Updated last year
• 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.
  ☆19Updated 7 months ago