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
  ☆28Updated 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…
  ☆29Updated 7 months ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆80Updated last year
• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆11Updated 3 years ago
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆29Updated last year
• huifengzhao / CPSet
  ☆13Updated 2 years ago
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆24Updated 3 years ago
• Gervasiolab / OpenBPMD
  ☆69Updated 2 years ago
• 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.
  ☆22Updated 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.
  ☆60Updated last month
• molML / RUSH
  Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…
  ☆19Updated 11 months ago
• monterosatx / molecular-surface-mining
  Code used to mine surfaces.
  ☆28Updated 11 months ago
• OdinZhang / FragGen
  This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry
  ☆31Updated 10 months ago
• ale94mleon / BindFlow
  A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS
  ☆143Updated this week
• 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…
  ☆59Updated 9 months ago
• zchwang / OnionNet-2
  OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.
  ☆23Updated last year
• darrenjhsu / tiny_IFD
  Lightweight induced fit docking
  ☆21Updated 2 years ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆68Updated 2 months ago
• karanicolaslab / PROTAC_ternary
  ☆19Updated 3 years ago
• molecularinformatics / roshambo2
  ☆41Updated 3 weeks ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆88Updated last week
• dlukauskis / OpenBPMD
  ☆13Updated 3 weeks ago
• mqcomplab / PRIME
  protein structure prediction with precision
  ☆26Updated last year
• oxpig / MolSnapper
  ☆54Updated 8 months ago
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆34Updated 2 years ago
• MolecularAI / PepINVENT
  ☆60Updated last week
• Zhang-Runze / PackDock
  PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
  ☆55Updated 3 months ago
• WIMNZhao / TERNIFY
  Efficient Sampling of PROTAC-Induced Ternary Complexes
  ☆12Updated 8 months ago
• LIT-CCM-lab / SpaceDock
  ☆18Updated last year
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆46Updated last week