Alternatives and similar repositories for iScore

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

• sekijima-lab / DiffInt
  ☆17Updated 2 months ago
• joewah / PheSAExamples
  ☆11Updated last year
• oxpig / AEV-PLIG
  ☆22Updated 5 months ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆29Updated 2 months ago
• GilbertoPPereira / PROTACability
  ☆12Updated 2 years ago
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆25Updated 2 months ago
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆19Updated 4 months ago
• WIMNZhao / AIR
  AI-augmented R-group exploration in medicinal chemistry
  ☆17Updated 10 months ago
• molML / RUSH
  ☆14Updated 5 months ago
• oxpig / MolSnapper
  ☆49Updated 2 months ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆29Updated last year
• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆11Updated 3 years ago
• litfsindt / LIT-SpaceDock
  ☆16Updated last year
• Exscientia / plif_validity
  Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"
  ☆18Updated 10 months ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆26Updated 4 months ago
• SongXia-NYU / DiffDock-NMDN
  ☆16Updated 9 months ago
• keiserlab / autoparty
  ML-guided visual inspection for molecular docking
  ☆18Updated 2 months ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated last week
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• rareylab / InteractionDrawer
  InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.
  ☆22Updated last year
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 3 years ago
• OdinZhang / FragGen
  This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry
  ☆26Updated 4 months ago
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆24Updated 2 years ago
• MolecularAI / maize-contrib
  Contributed and additional nodes for maize
  ☆16Updated 4 months ago
• RPirie96 / RGMolSA
  ☆34Updated last year
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆32Updated last year
• prescient-design / StrainRelief
  ☆19Updated this week
• sekijima-lab / mermaid
  ☆12Updated 3 years ago
• Gervasiolab / Gervasio-Protein-Dynamics
  A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery
  ☆13Updated 4 months ago