Alternatives and similar repositories for PepINVENT:

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

• PKUGaoGroup / DSDPFlex
  DSDPFlex: Flexible-Receptor Docking with GPU Acceleration
  ☆23Updated 4 months ago
• novonordisk-research / pepfunn
  Python package for the analysis of natural and modified peptides using a set of modules to study their sequences
  ☆33Updated 2 months ago
• Hoecker-Lab / pocketoptimizer
  Binding pocket optimization based on force fields and docking scoring functions
  ☆31Updated 3 weeks ago
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆28Updated 10 months ago
• Zhang-Runze / PackDock
  PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
  ☆34Updated 6 months ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆37Updated 2 weeks ago
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆23Updated this week
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆17Updated last year
• ELELAB / PDBminer
  scripts to find PBD structures for cancer driver proteins
  ☆31Updated last month
• akiyamalab / cycpeptmp
  Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides
  ☆21Updated last week
• iipharma / transpharmer-repo
  ☆30Updated 3 weeks ago
• rareylab / InteractionDrawer
  InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.
  ☆20Updated last year
• karanicolaslab / PROTAC_ternary
  ☆18Updated 2 years ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆58Updated 3 weeks ago
• iriziotis / Uniprot-PDB-mapper
  Quick mapping of Uniprot sequences to PDB structures
  ☆28Updated 2 weeks ago
• NiBoyang / AutoDock-SS
  Use AutoDock for Ligand-based Virtual Screening
  ☆21Updated 8 months ago
• oxpig / AEV-PLIG
  ☆21Updated 2 months ago
• briandasantini / cPEPmatch
  Tool to design cyclic peptides that mimic proteins and target their binding partners.
  ☆10Updated 9 months ago
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆25Updated 6 months ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆47Updated 3 weeks ago
• dkoes / pharmit
  Open-source online virtual screening tools for large databases
  ☆19Updated 9 months ago
• czodrowskilab / VSFlow
  ☆85Updated last month
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆37Updated last year
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years 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
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆38Updated last year
• rochoa85 / dockECR
  dockECR: open consensus docking and ranking protocol for virtual screening of small molecules
  ☆25Updated 3 years ago
• durrantlab / gypsum_dl
  Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…
  ☆53Updated 2 months ago
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆29Updated 3 weeks ago
• molecularmodelingsection / TTMD
  Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations
  ☆19Updated 7 months ago