Alternatives and similar repositories for iPBSA

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

• Gervasiolab / Gervasio-Protein-Dynamics
  A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery
  ☆13Updated 9 months ago
• michellab / BioSimSpaceTutorials
  ☆25Updated last year
• 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
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆29Updated last year
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆31Updated 6 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
• 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
• otayfuroglu / deepQM
  ☆28Updated 7 months 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…
  ☆59Updated 8 months ago
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆24Updated 3 years ago
• linfranksong / Input_TI
  ☆10Updated 5 years 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.
  ☆58Updated this week
• oxpig / MolSnapper
  ☆52Updated 7 months ago
• cyangNYU / delta_LinF9_XGB
  ☆15Updated 3 years ago
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆28Updated last month
• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆11Updated 3 years ago
• Gervasiolab / OpenBPMD
  ☆68Updated 2 years ago
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆28Updated 2 weeks 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…
  ☆17Updated last year
• YanjunLi-CS / dyscore
  Open source code for DyScore
  ☆20Updated 2 years ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆34Updated 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 5 months ago
• WIMNZhao / AIR
  AI-augmented R-group exploration in medicinal chemistry
  ☆18Updated last year
• OpenBioSim / biosimspace_tutorials
  A tutorials suite for BioSimSpace.
  ☆31Updated last month
• nostrumbiodiscovery / pele_platform
  Wrap up Platform to launch all PELE features. [AdaptivePELE, MSM, LigandGrowing, Glide Rescoring]
  ☆10Updated 3 years ago
• Zhang-Runze / PackDock
  PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
  ☆35Updated 2 months ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆52Updated 7 months 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.
  ☆21Updated 7 months ago
• molecularinformatics / roshambo2
  ☆38Updated 4 months ago