Alternatives and similar repositories for Gervasio-Protein-Dynamics

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

• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆30Updated 3 months ago
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆19Updated 4 months ago
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆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…
  ☆16Updated last month
• oxpig / MolSnapper
  ☆50Updated 3 months ago
• GilbertoPPereira / PROTACability
  ☆12Updated 2 years ago
• 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…
  ☆16Updated last year
• karanicolaslab / combichem
  Virtual screening approach for fragments selection and merging to lead-like compounds
  ☆13Updated 4 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆29Updated last year
• harry-maan / gmx_qk
  ☆21Updated 8 months ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated last week
• 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
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆26Updated this week
• oxpig / AEV-PLIG
  ☆22Updated 6 months ago
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆24Updated 3 years ago
• sekijima-lab / SIEVE-Score
  SIEVE-Score: interaction energy-based virtual screening method based on random forest.
  ☆15Updated last year
• Hoecker-Lab / pocketoptimizer
  Binding pocket optimization based on force fields and docking scoring functions
  ☆34Updated 5 months ago
• JecaTosovic / WaterNetworkAnalysis
  Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis
  ☆17Updated last month
• PKUGaoGroup / DSDPFlex
  DSDPFlex: Flexible-Receptor Docking with GPU Acceleration
  ☆24Updated 2 months ago
• otayfuroglu / deepQM
  ☆28Updated 3 months ago
• darrenjhsu / tiny_IFD
  Lightweight induced fit docking
  ☆21Updated 2 years ago
• Zhang-Runze / PackDock
  PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
  ☆34Updated 10 months ago
• AnHorn / AIMLinker
  Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design
  ☆11Updated last year
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆55Updated 3 years ago
• linfranksong / Input_TI
  ☆10Updated 5 years ago
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆44Updated 3 years ago
• quantaosun / NAMD-FEP
  Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…
  ☆26Updated 2 years ago
• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆11Updated 3 years ago