Alternatives and similar repositories for crem-dock:

Users that are interested in crem-dock are comparing it to the libraries listed below

• ghiander / chemprop-jazzy
  Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.
  ☆16Updated 2 months ago
• litfsindt / LIT-SpaceDock
  ☆15Updated 8 months ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆25Updated 10 months ago
• RPirie96 / RGMolSA
  ☆34Updated last year
• f-rianjongdee / bbSelect
  ☆12Updated 10 months ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated this week
• OpenBioSim / biosimspace_tutorials
  A tutorials suite for BioSimSpace.
  ☆24Updated 3 weeks ago
• Gervasiolab / Gervasio-Protein-Dynamics
  A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery
  ☆11Updated last week
• PatWalters / sfi
  An implementation of the Solubility Forecast Index (SFI)
  ☆20Updated 2 years ago
• sekijima-lab / DiffInt
  ☆16Updated 7 months ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated 10 months ago
• ale94mleon / moldrug
  moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​
  ☆31Updated last week
• sekijima-lab / mermaid
  ☆13Updated 3 years ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆44Updated 2 months ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆36Updated 2 years ago
• accsc / WATsite
  ☆9Updated 4 years ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆24Updated 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…
  ☆15Updated 9 months ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• 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
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆33Updated last month
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆10Updated 5 years ago
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆18Updated last week
• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆11Updated 2 years ago
• michellab / BioSimSpaceTutorials
  ☆25Updated last year