Alternatives and similar repositories for aescore

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

• bigginlab / WaterDock-2.0
  WaterDock-2.0 implementation with Akshay Sridhar
  ☆16Updated last year
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆29Updated 2 months ago
• Gervasiolab / Gervasio-Protein-Dynamics
  A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery
  ☆13Updated 5 months ago
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• sekijima-lab / mermaid
  ☆12Updated 3 years ago
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆19Updated 4 months ago
• MolecularAI / Lib-INVENT-dataset
  ☆20Updated 2 years ago
• jcheminform / fpadmet
  ☆9Updated 3 years ago
• mcsorkun / AqSolPred-web
  Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).
  ☆10Updated 8 months ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 6 years ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆26Updated 4 months ago
• Abdulk084 / CardioTox
  ☆19Updated 7 months ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆30Updated 2 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• f-rianjongdee / bbSelect
  ☆12Updated last year
• Brian-hongyan / DeepCoSI
  DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.
  ☆13Updated last year
• YanjunLi-CS / dyscore
  Open source code for DyScore
  ☆20Updated 2 years ago
• oxpig / MolSnapper
  ☆50Updated 2 months ago
• NiBoyang / AutoDock-SS
  Use AutoDock for Ligand-based Virtual Screening
  ☆22Updated 11 months ago
• FatimaNoor74 / VirtuDockDL
  ☆19Updated 10 months ago
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆25Updated 2 months ago
• jacquesboitreaud / OptiMol
  Optimization of binding affinities in chemical space for drug discovery
  ☆35Updated 2 years ago
• durrantlab / subpex
  SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…
  ☆16Updated last month
• martin-sicho / genui-gui
  GenUI frontend application. It provides a GUI to the GenUI REST API web services.
  ☆20Updated last year
• oxpig / AEV-PLIG
  ☆22Updated 5 months ago
• jacquesboitreaud / vina_docking
  Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina
  ☆22Updated 5 years ago
• joewah / PheSAExamples
  ☆11Updated last year
• rareylab / InteractionDrawer
  InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.
  ☆22Updated last year
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆23Updated 3 years 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…
  ☆16Updated last year