Alternatives and similar repositories for QSAR-activity-cliff-experiments

Users that are interested in QSAR-activity-cliff-experiments are comparing it to the libraries listed below

• Shihang-Wang-58 / DeepSA
  A Deep-learning Driven Predictor of Compound Synthesis Accessibility
  ☆29Updated 5 months ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated last year
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• MolecularAI / Lib-INVENT-dataset
  ☆20Updated 2 years ago
• MarcMoesser / Protein-Ligand-Interaction-Graphs
  ☆40Updated last year
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆38Updated last year
• batistagroup / DirectMultiStep
  DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis
  ☆15Updated 2 weeks ago
• PNNL-CompBio / 3D_Scaffold
  ☆25Updated 3 years ago
• oxpig / MolSnapper
  ☆43Updated last week
• RPirie96 / RGMolSA
  ☆34Updated last year
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆42Updated 10 months ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆25Updated last month
• sekijima-lab / mermaid
  ☆13Updated 3 years ago
• litfsindt / LIT-SpaceDock
  ☆16Updated 10 months ago
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆25Updated last year
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆23Updated 3 years ago
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• DrugBud-Suite / CADD_Vault
  ☆47Updated 2 months ago
• jule-c / flowr
  ☆37Updated 3 weeks ago
• WIMNZhao / AIR
  AI-augmented R-group exploration in medicinal chemistry
  ☆16Updated 7 months ago
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆29Updated 11 months ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• ashipiling / GPT_3DSMILES
  ☆24Updated 4 months ago
• SeonghwanSeo / BBAR
  Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)
  ☆31Updated 2 months ago
• yydiao1025 / MacFrag
  ☆26Updated 2 years ago
• oxpig / DEVELOP
  ☆55Updated last year
• healx / lig3dlens
  ☆53Updated 2 months ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆79Updated 4 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…
  ☆15Updated 11 months ago
• rareylab / InteractionDrawer
  InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.
  ☆20Updated last year