sekijima-lab / SIEVE-Score

Related projects ⓘ

Alternatives and complementary repositories for SIEVE-Score

• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆23Updated last year
• MolecularAI / DockStreamCommunity
  ☆26Updated last year
• sekijima-lab / mermaid
  ☆13Updated 3 years ago
• Gervasiolab / Gervasio-Protein-Dynamics
  A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery
  ☆10Updated 8 months ago
• JingHuangLab / EViS
  EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity
  ☆13Updated 2 years ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆11Updated 5 years ago
• yydiao1025 / MacFrag
  ☆18Updated last year
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆17Updated last month
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 2 years ago
• zjujdj / MetalProGNet
  ☆12Updated 4 months ago
• MolecularAI / Lib-INVENT-dataset
  ☆18Updated last year
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆19Updated last month
• f-rianjongdee / bbSelect
  ☆12Updated 6 months ago
• docking-org / ChemInfTools
  A collection of small scripts and utilities that would otherwise float around in other repositories
  ☆13Updated 2 years ago
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆32Updated 10 months ago
• volkamerlab / kissim_app
  Kinome-wide structural pocket similarity
  ☆10Updated last year
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated 9 months ago
• bigginlab / WaterDock-2.0
  WaterDock-2.0 implementation with Akshay Sridhar
  ☆15Updated last year
• GilbertoPPereira / PROTACability
  ☆11Updated last year
• hnlab / BindingNet
  ☆20Updated 4 months ago
• rareylab / InteractionDrawer
  InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.
  ☆17Updated last year
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆24Updated 6 months ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆35Updated last year
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆21Updated last year
• litfsindt / LIT-SpaceDock
  ☆13Updated 4 months ago
• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆10Updated 2 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 4 years ago
• sahakyanhk / iPBSA
  iPBSA minimizes docked receptor-ligand conformations in implicit solvent and calculates the binding free energy with MM/PB(GB)SA methods.…
  ☆11Updated last year
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆22Updated 2 years ago
• micahwang / RELATION
  ☆15Updated 2 years ago