Alternatives and similar repositories for AlphaTraj:

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

• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆23Updated 2 weeks ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆57Updated 3 months ago
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆24Updated 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
• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆11Updated 2 years ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated this 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
• GHeinzelmann / GHOAT.py
  The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.
  ☆18Updated 8 months ago
• bigginlab / ABFE_workflow
  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
  ☆48Updated 2 weeks ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆35Updated last week
• GilbertoPPereira / PROTACability
  ☆12Updated last year
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆22Updated 2 years ago
• quantaosun / Dock-MD-FEP
  Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…
  ☆51Updated 8 months ago
• darrenjhsu / tiny_IFD
  Lightweight induced fit docking
  ☆20Updated last year
• Gervasiolab / OpenBPMD
  ☆57Updated last year
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆28Updated 10 months ago
• PKUGaoGroup / DSDPFlex
  DSDPFlex: Flexible-Receptor Docking with GPU Acceleration
  ☆22Updated 4 months ago
• emleddin / research-scripts
  Different run and analysis scripts as described in the research guides.
  ☆13Updated 2 years ago
• huichenggong / Learning-Computation-with-Chenggong
  ☆39Updated 8 months ago
• OdinZhang / Delete
  A universal structure-directed lead optimization
  ☆36Updated 3 weeks ago
• netscianalysis / netsci
  ☆13Updated 3 months ago
• litfsindt / LIT-SpaceDock
  ☆16Updated 9 months ago
• karanicolaslab / PROTAC_ternary
  ☆18Updated 2 years ago
• Hoecker-Lab / pocketoptimizer
  Binding pocket optimization based on force fields and docking scoring functions
  ☆31Updated 3 weeks ago
• linfranksong / Input_TI
  ☆10Updated 5 years ago
• Zhang-Runze / PackDock
  PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
  ☆34Updated 6 months ago
• cyangNYU / delta_LinF9_XGB
  ☆14Updated 2 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…
  ☆23Updated 2 years ago
• briandasantini / cPEPmatch
  Tool to design cyclic peptides that mimic proteins and target their binding partners.
  ☆10Updated 9 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…
  ☆13Updated 10 months ago