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 6 months ago
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆24Updated 2 years ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆30Updated 5 months ago
• Muzatheking12 / PoseidonQ
  AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps
  ☆17Updated last month
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆29Updated last year
• GilbertoPPereira / PROTACability
  ☆12Updated 2 years ago
• oxpig / MolSnapper
  ☆51Updated 5 months ago
• harry-maan / gmx_qk
  ☆21Updated 10 months ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• 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
• karanicolaslab / combichem
  Virtual screening approach for fragments selection and merging to lead-like compounds
  ☆13Updated 4 years ago
• Hoecker-Lab / pocketoptimizer
  Binding pocket optimization based on force fields and docking scoring functions
  ☆34Updated 7 months ago
• linfranksong / Input_TI
  ☆10Updated 5 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆55Updated 3 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
• 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 last week
• joewah / PheSAExamples
  ☆12Updated last year
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆27Updated last month
• litfsindt / LIT-SpaceDock
  ☆17Updated last year
• FatimaNoor74 / VirtuDockDL
  ☆20Updated last year
• oxpig / AEV-PLIG
  ☆25Updated 8 months ago
• sekijima-lab / SIEVE-Score
  SIEVE-Score: interaction energy-based virtual screening method based on random forest.
  ☆15Updated 2 years ago
• AnHorn / AIMLinker
  Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design
  ☆11Updated 2 years ago
• f-rianjongdee / bbSelect
  ☆13Updated last year
• genki-kudo / Pocket-to-Concavity
  Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres
  ☆16Updated last year
• AngelRuizMoreno / ConcensusPharmacophore
  Consensus pharmacophore for Drug Design
  ☆14Updated 2 months ago
• concept-lab / SiteFerret
  Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest
  ☆13Updated 2 years ago
• ParImmune / SINAPs
  ☆18Updated 3 years ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆81Updated last month