Alternatives and similar repositories for TS_Enhanced

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

• WIMNZhao / AIR
  AI-augmented R-group exploration in medicinal chemistry
  ☆16Updated 8 months ago
• litfsindt / LIT-SpaceDock
  ☆16Updated 11 months ago
• joewah / PheSAExamples
  ☆11Updated 11 months ago
• f-rianjongdee / bbSelect
  ☆12Updated last year
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• monterosatx / molecular-surface-mining
  Code used to mine surfaces.
  ☆15Updated 3 months ago
• monterosatx / gloop-mining
  Code used in paper for G-loop mining.
  ☆9Updated 3 months ago
• keiserlab / autoparty
  ML-guided visual inspection for molecular docking
  ☆16Updated this week
• sekijima-lab / mermaid
  ☆13Updated 3 years ago
• batistagroup / DirectMultiStep
  DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis
  ☆19Updated last month
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆25Updated 2 months ago
• Genentech / SASS
  ☆11Updated 6 months ago
• chembl / compound_target_pairs_dataset
  Automatic extraction of interacting compound-target pairs from ChEMBL.
  ☆15Updated last year
• MolFilterGAN / MolFilterGAN
  ☆14Updated 2 years ago
• ghiander / chemprop-jazzy
  Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.
  ☆16Updated 4 months ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆25Updated 2 weeks ago
• SongXia-NYU / DiffDock-NMDN
  ☆13Updated 7 months ago
• EBjerrum / pdchemchain
  Rapid construction of chemical pipelines in interactive notebooks and cli usage
  ☆12Updated 8 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
• karanicolaslab / combichem
  Virtual screening approach for fragments selection and merging to lead-like compounds
  ☆13Updated 3 years ago
• Hwoo-Kim / DeepBioisostere
  Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties
  ☆17Updated last week
• oxpig / AEV-PLIG
  ☆21Updated 3 months ago
• sekijima-lab / SIEVE-Score
  SIEVE-Score: interaction energy-based virtual screening method based on random forest.
  ☆15Updated last year
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated last year
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆25Updated last week
• lingcon01 / LumiNet
  A distance distribution-based visualization method for atomic pair energy and precise prediction of absolute binding free energy.
  ☆12Updated 4 months ago
• ScaffoldSplitsOverestimateVS / ScaffoldSplitsOverestimateVS
  ☆12Updated 4 months ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• GilbertoPPereira / PROTACability
  ☆12Updated last year
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆19Updated 2 months ago