Alternatives and similar repositories for WATsite

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

• bigginlab / WaterDock-2.0
  WaterDock-2.0 implementation with Akshay Sridhar
  ☆15Updated last year
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated last week
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆25Updated last week
• durrantlab / subpex
  SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…
  ☆16Updated last year
• accsc / GAsol
  Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets
  ☆11Updated 7 years ago
• OpenBioSim / biosimspace_tutorials
  A tutorials suite for BioSimSpace.
  ☆25Updated last month
• Gervasiolab / Gervasio-Protein-Dynamics
  A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery
  ☆12Updated 2 months ago
• arwalkerlab / AutoParams
  ☆26Updated last year
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆19Updated 2 months 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
• JecaTosovic / WaterNetworkAnalysis
  Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis
  ☆17Updated 7 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
• litfsindt / LIT-SpaceDock
  ☆16Updated 11 months ago
• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆11Updated 2 years ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 5 years ago
• jhenin / SAFEP_tutorial
  A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD
  ☆12Updated 2 months ago
• dlukauskis / funnel_maker
  Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.
  ☆13Updated last year
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆25Updated 2 weeks ago
• WIMNZhao / AIR
  AI-augmented R-group exploration in medicinal chemistry
  ☆16Updated 8 months ago
• bigginlab / aescore
  Learning Protein-Ligand Properties with Atomic Environment Vectors
  ☆10Updated last year
• EBjerrum / pdchemchain
  Rapid construction of chemical pipelines in interactive notebooks and cli usage
  ☆12Updated 8 months ago
• ksy141 / mstool
  Multiscale Simulation Tool for Backmapping
  ☆17Updated 2 months ago
• michellab / BioSimSpaceTutorials
  ☆25Updated last year
• f-rianjongdee / bbSelect
  ☆12Updated last year
• oxpig / AEV-PLIG
  ☆21Updated 3 months ago
• xiaoyangqu / ECIFGraph
  Water Network-Augmented Two-State model for Protein−Ligand Binding Affinity Prediction
  ☆10Updated last year
• HITS-MCM / tauRAMD
  Computation of the drug-target relative residence times from RAMD simulations
  ☆16Updated 9 months ago
• RPirie96 / RGMolSA
  ☆34Updated last year
• emleddin / research-scripts
  Different run and analysis scripts as described in the research guides.
  ☆13Updated 2 years ago