Alternatives and similar repositories for Gervasio-Protein-Dynamics

Users that are interested in Gervasio-Protein-Dynamics are comparing it to the libraries listed below

• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆19Updated 8 months ago
• Muzatheking12 / PoseidonQ
  AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps
  ☆18Updated last month
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆24Updated 3 years ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆31Updated 6 months ago
• GilbertoPPereira / PROTACability
  ☆12Updated 2 years ago
• oxpig / MolSnapper
  ☆52Updated 7 months ago
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆29Updated last year
• karanicolaslab / combichem
  Virtual screening approach for fragments selection and merging to lead-like compounds
  ☆13Updated 4 years ago
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆33Updated last year
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated 2 years ago
• PKUGaoGroup / DSDPFlex
  DSDPFlex: Flexible-Receptor Docking with GPU Acceleration
  ☆24Updated 5 months ago
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆28Updated this week
• AnyoLabs / 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…
  ☆17Updated last year
• oxpig / AEV-PLIG
  ☆25Updated 9 months ago
• AngelRuizMoreno / ConcensusPharmacophore
  Consensus pharmacophore for Drug Design
  ☆14Updated 3 months ago
• harry-maan / gmx_qk
  ☆21Updated 11 months ago
• ParImmune / SINAPs
  ☆18Updated 4 years ago
• FatimaNoor74 / VirtuDockDL
  ☆20Updated last year
• MottaStefano / PathDetect-SOM
  A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)
  ☆10Updated 3 years ago
• chonglab-pitt / wedap
  Weighted Ensemble Data Analysis and Plotting
  ☆24Updated 5 months ago
• bigginlab / WaterDock-2.0
  WaterDock-2.0 implementation with Akshay Sridhar
  ☆21Updated 2 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆56Updated 3 years ago
• ale94mleon / moldrug
  moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​
  ☆39Updated last month
• Hoecker-Lab / pocketoptimizer
  Binding pocket optimization based on force fields and docking scoring functions
  ☆37Updated 8 months ago
• Zhang-Runze / PackDock
  PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
  ☆35Updated last month
• ksy141 / mstool
  Multiscale Simulation Tool for Backmapping
  ☆21Updated 2 months ago
• tubiana / screening_protocol
  Screening protocol with AUTODOCK-GPU
  ☆14Updated 2 years ago
• zchwang / OnionNet-2
  OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.
  ☆22Updated last year
• f-rianjongdee / bbSelect
  ☆13Updated last year
• pablo-arantes / ParametrizANI
  Free Parametrization for Small Molecules
  ☆49Updated 2 months ago