Alternatives and similar repositories for MolToxPred

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

• michellab / RBFENN
  ☆11Updated 3 years ago
• osmoai / vexo
  Cheminformatics tools that work natively with Google tools such as Sheets and BigQuery
  ☆16Updated last year
• kamerlinlab / KIN
  Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…
  ☆18Updated last year
• ci-lab-cz / easydock
  Fully automated docking pipeline (can be run in distributed environments)
  ☆50Updated 3 weeks ago
• gnina / SolTranNet
  Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility
  ☆39Updated 4 years ago
• prescient-design / ibex
  Antibody structure prediction
  ☆26Updated 2 weeks ago
• durrantlab / subpex
  SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…
  ☆18Updated 3 months ago
• mmtsb / toolset
  MMTSB Tool Set
  ☆32Updated last month
• vktrannguyen / MLSF-protocol
  ☆40Updated last year
• sirimullalab / openDMPK
  Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…
  ☆26Updated 3 years ago
• rasbt / Hbind
  Calculates hydrogen-bond interaction tables for protein-small molecule complexes, based on protein PDB and protonated ligand MOL2 structu…
  ☆28Updated 5 years ago
• 3D-e-Chem / sygma
  A python library for prediction of drug metabolites
  ☆17Updated 7 years ago
• iwatobipen / chemo_info
  ☆31Updated 5 months ago
• rdk / p2rank-datasets
  Datasets for P2Rank project. https://github.com/rdk/p2rank
  ☆25Updated 11 months ago
• VlachosGroup / AIMSim
  A Python toolbox to work with molecular similarity
  ☆43Updated last month
• Becksteinlab / propkatraj
  pKa estimates for proteins using an ensemble approach
  ☆29Updated 3 months ago
• ifyoungnet / ADMETlab
  A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.
  ☆75Updated last year
• openkinome / kinoml
  Structure-informed machine learning for kinase modeling
  ☆58Updated this week
• drorlab / GPCR-mining
  Functions to scrape GPCR data from the web.
  ☆17Updated 3 years ago
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆38Updated 7 months ago
• srijitseal / hermessmiles
  A tool to compare two CSV files of SMILES strings, find overlapping compounds by InChIKey prefix, and generate an HTML visualization of …
  ☆16Updated 5 months ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆29Updated last year
• pulimeng / eToxPred
  A simple tool to predict the general toxicity and calculate the synthesize accessibility (SA) score for small molecules.
  ☆50Updated 5 months ago
• insilichem / gaudi
  GaudiMM: A modular optimization platform for molecular design
  ☆32Updated last year
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆29Updated last month
• baoilleach / partialsmiles
  A validating SMILES parser, with support for incomplete SMILES
  ☆29Updated 9 months ago
• freesasa / freesasa-python
  FreeSASA Python Module
  ☆56Updated 2 months ago
• Lucy-Forrest-Lab / HDXer
  HDXer is a package to compute Hydrogen-Deuterium exchange data from biomolecular simulations, compare to experiment, and perform ensemble…
  ☆19Updated 2 years ago
• microsoft / molskill
  Extracting medicinal chemistry intuition via preference machine learning
  ☆112Updated last year
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆26Updated 4 months ago