blackmints / InteractionNet

Related projects ⓘ

Alternatives and complementary repositories for InteractionNet

• oxpig / STRIFE
  ☆16Updated 2 years ago
• JingHuangLab / EViS
  EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity
  ☆13Updated 2 years ago
• bigginlab / WaterDock-2.0
  WaterDock-2.0 implementation with Akshay Sridhar
  ☆15Updated last year
• jacquesboitreaud / OptiMol
  Optimization of binding affinities in chemical space for drug discovery
  ☆36Updated last year
• fimrie / DEVELOP
  ☆14Updated 2 years ago
• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆23Updated last year
• aivant / ShapeLinker
  ☆21Updated 5 months ago
• capoe / libpqr
  Bias-controlled 3D generative framework for structure-based ligand design
  ☆17Updated 2 years ago
• RedesignScience / AlphaSpace2
  Protein surface topographical mapping tool
  ☆26Updated last year
• oxpig / MolSnapper
  ☆22Updated 7 months ago
• adw62 / Ligand-Optimiser
  Python optimisation of atomistic ligand charges to maximize receptor binding affinity
  ☆12Updated 4 years ago
• RekerLab / DeepDelta
  DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…
  ☆45Updated 7 months ago
• molecularmodelinglab / bigbind
  The BigBind protein-ligand binding dataset (and BayesBind benchmark)
  ☆17Updated 3 weeks ago
• docking-org / ChemInfTools
  A collection of small scripts and utilities that would otherwise float around in other repositories
  ☆13Updated 2 years ago
• oxpig / PointVS
  SE(3)-equivariant point cloud networks for virtual screening
  ☆11Updated 2 years ago
• hnlab / BindingNet
  ☆18Updated 4 months ago
• schwallergroup / augmented_memory
  Augmented Memory and Beam Enumeration implementation
  ☆21Updated 5 months ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆24Updated 6 months ago
• Jonas-Verhellen / MolecularGraphPareto
  ☆13Updated 10 months ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆26Updated 9 months ago
• volkamerlab / kissim_app
  Kinome-wide structural pocket similarity
  ☆10Updated last year
• biomed-AI / DRlinker
  ☆21Updated 2 years ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆31Updated 6 months ago
• Hwoo-Kim / DeepBioisostere
  Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties
  ☆13Updated 7 months ago
• rinikerlab / molecular_time_series
  Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9
  ☆19Updated 6 months ago
• 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
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆32Updated last month
• f-rianjongdee / bbSelect
  ☆12Updated 5 months ago
• yydiao1025 / MacFrag
  ☆18Updated last year