Alternatives and similar repositories for PeptideDesignGA

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

• ludovicchaput / FastTargetPred

  View on GitHub
  Target prediction
  ☆13May 8, 2020Updated 5 years ago
• altayg / Deep-Learning-MHCI

  View on GitHub
  For MHC-I protein-peptide binding predictions: Deep Learning model with CNN and Snakemake workflow
  ☆13Oct 22, 2018Updated 7 years ago
• maclandrol / smexplainer

  View on GitHub
  Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)
  ☆17Oct 4, 2021Updated 4 years ago
• filipsPL / ABChemoinformatics

  View on GitHub
  ABC of chemoinformatics
  ☆20Aug 3, 2018Updated 7 years ago
• grisoniFr / whales_descriptors

  View on GitHub
  python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors
  ☆27Jul 22, 2021Updated 4 years ago
• SqrtNegInf / SMARTS

  View on GitHub
  SMARTS: 'regular expressions' for chemical structures
  ☆21Jun 21, 2018Updated 7 years ago
• IdoSpringer / ERGO

  View on GitHub
  ERGO is a deep learing based model for predicting TCR-peptide binding.
  ☆18Aug 18, 2022Updated 3 years ago
• aspuru-guzik-group / assessing_mol_prediction_confidence

  View on GitHub
  https://arxiv.org/abs/2102.11439
  ☆21Apr 13, 2021Updated 4 years ago
• cathedralpkg / TorsiFlex

  View on GitHub
  A program for the conformational search in flexible acyclic molecules
  ☆10Jul 12, 2022Updated 3 years ago
• smog-server / OpenSMOG

  View on GitHub
  OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.
  ☆12Feb 6, 2026Updated last week
• pcpLiu / DeepSeqPanII

  View on GitHub
  A sequence-based pan model for peptide-MHC II binding affinity prediction.
  ☆21May 16, 2022Updated 3 years ago
• rdkit / AutomatedSeriesClassification

  View on GitHub
  ☆24Jun 23, 2021Updated 4 years ago
• cbouy / ProLIF

  View on GitHub
  Protein-Ligand Interaction Fingerprints
  ☆21Dec 23, 2020Updated 5 years ago
• PatWalters / fragment_expansion

  View on GitHub
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Apr 6, 2020Updated 5 years ago
• hutchisonlab / molecular-entropies

  View on GitHub
  Data and analysis scripts for understanding molecular entropies, including conformer flexibility
  ☆12Mar 29, 2021Updated 4 years ago
• czodrowskilab / pka

  View on GitHub
  ☆10Sep 25, 2019Updated 6 years ago
• zqfang / drugai

  View on GitHub
  Graph Neural Networks for Drug Efficacy Prediction
  ☆11Sep 11, 2022Updated 3 years ago
• reymond-group / CASP-and-dataset-performance

  View on GitHub
  Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.
  ☆48Mar 2, 2021Updated 4 years ago
• reymond-group / RingBreaker

  View on GitHub
  Source code and documentation of a specialized computer assisted synthesis planning (CASP) tool used for the deconstruction of ring syste…
  ☆12May 25, 2020Updated 5 years ago
• hstern2 / amsr

  View on GitHub
  Another Molecular String Representation
  ☆10Jan 22, 2026Updated 3 weeks ago
• MolecularAI / NonadditivityAnalysis

  View on GitHub
  Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.
  ☆12Mar 16, 2023Updated 2 years ago
• WLYLab / ToxIBTL

  View on GitHub
  Code for paper "ToxIBTL: prediction of peptide toxicity based on information bottleneck and transfer learning"
  ☆13Jan 24, 2022Updated 4 years ago
• DGadaleta88 / data_curation_workflow

  View on GitHub
  ☆13Nov 29, 2024Updated last year
• pFindStudio / pDeepXL

  View on GitHub
  pDeepXL: MS/MS spectrum prediction for cross-linked peptide pairs by deep learning
  ☆12Feb 8, 2021Updated 5 years ago
• stefan-hoeck / cyby2

  View on GitHub
  A library for writing chemical and biological data management systems
  ☆10Oct 24, 2019Updated 6 years ago
• jiujiezz / deephlapan

  View on GitHub
  A deep learning approach for predicting high-confidence neoantigens by considering both the presentation possibilities of mutant peptides…
  ☆44Mar 25, 2023Updated 2 years ago
• volkamerlab / kissim_app

  View on GitHub
  Kinome-wide structural pocket similarity
  ☆10Dec 26, 2022Updated 3 years ago
• cdd / mixtures

  View on GitHub
  ☆13Aug 5, 2025Updated 6 months ago
• ifyoungnet / Chemopy

  View on GitHub
  ChemoPy: freely available python package for computational biology and chemoinformatics.
  ☆13May 30, 2021Updated 4 years ago
• ljmartin / mmpbsa_from_openmm

  View on GitHub
  example demonstrating a free energy estimation starting from OFF and OpenMM
  ☆12Oct 21, 2020Updated 5 years ago
• UnixJunkie / EDTSurf

  View on GitHub
  mirror of https://zhanglab.ccmb.med.umich.edu/EDTSurf/
  ☆10Jun 20, 2023Updated 2 years ago
• scidatasoft / matgen

  View on GitHub
  The inverse materials design is a key topic of materials science nowadays. The proposed software solutions are useful tools for decision …
  ☆11Jul 15, 2020Updated 5 years ago
• iwatobipen / rdkit_pains

  View on GitHub
  pains filter using rdktit
  ☆10Mar 17, 2015Updated 10 years ago
• pcpLiu / DeepSeqPan

  View on GitHub
  A sequence-based pan model for peptide-MHC I binding affinity prediction.
  ☆26Apr 25, 2019Updated 6 years ago
• lhm30 / PIDGINv2

  View on GitHub
  PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)
  ☆31Jul 19, 2019Updated 6 years ago
• sirimullalab / openDMPK

  View on GitHub
  Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…
  ☆26Dec 31, 2021Updated 4 years ago
• bigchem / online-chem

  View on GitHub
  Generation of new putative Mdmx inhibitors from scratch based on Recurrent Neural Networks and molecular docking.
  ☆10Jun 27, 2019Updated 6 years ago
• n-yoshikawa / ob-fragment-generation

  View on GitHub
  ☆13Jul 13, 2019Updated 6 years ago
• s-a-malik / inorg-synth-graph

  View on GitHub
  Inorganic Reaction Prediction
  ☆11Jul 25, 2024Updated last year